Cethrene: The Chameleon of Woodward Hoffmann Rules
|
|
- Beverly Hawkins
- 5 years ago
- Views:
Transcription
1 Supporting Information Cethrene: The Chameleon of Woodward Hoffmann Rules Tomáš Šolomek,*, Prince Ravat,, Zhongyu Mou, Miklos Kertesz, and Michal Juríček*,, Department of Chemistry, University of Basel, St. Johanns-Ring 19, CH-4056 Basel, Switzerland Department of Chemistry, The University of Tokyo, Hongo, Bunkyo-ku, Tokyo , Japan Department of Chemistry and Institute of Soft Matter, Georgetown University, 37 th and O Streets Washington, DC , United States Department of Chemistry, University of Zurich, Winterthurerstrasse 190, CH-8057 Zurich, Switzerland Table of Contents S1. Kinetic Measurements S2 Table S1 S2 Figure S1 S2 S2. Irradiation Experiments S3 Figure S2 S3 Figure S3 S3 Figure S4 S4 Figure S5 S4 S3. Quantum Chemical Calculations S5 Table S2 S5 Table S3 S5 Table S4 S6 Table S5 S6 Table S6 S6 Table S7 S7 Table S8 S7 Table S9 S7 S4. References S7 S5. Cartesian Coordinates S8
2 S1. Kinetic Measurements Table S1. Rate constants a obtained by global fit of the experimental data at different temperatures. Temperature / K k 3b-form / s 1 k 3b-dec / s a Note that k 3b-form is assumed to be a pseudo-first-order rate constant when 10 equiv of p-chloranil are used. Figure S1. The Arrhenius plot of electrocyclization of 3b in toluene. S2
3 S2. Irradiation Experiments Figure S2. Time (t) evolution of absorbance (A) at 485 nm of samples of 3b in toluene prepared by oxidation of its dihydro-precursor with p-chloranil (CA). Irradiation (λ = 660 nm; 30s) of 3b in the samples is indicated by an arrow (1 equiv CA, black; 3 equiv CA, red). Figure S3. Time (t) evolution of absorbance (A) at 485 nm of a sample of 3b in toluene prepared by oxidation of its dihydro-precursor with 3 equiv of p-chloranil. Repeated irradiations (λ = 660 nm; 30s) of 3b in the sample are indicated by red arrows. S3
4 Figure S4. Spectral evolution of a sample of 3b in toluene prepared by oxidation of its dihydroprecursor with 3 equiv of p-chloranil. The jumps in absorbance in the spectra are a consequence of repeated irradiations (λ = 660 nm; 30s) of the sample. Figure S5. Spectral evolution of 4b in a sample of 3b in toluene prepared by oxidation of its dihydro-precursor with 3 equiv of p-chloranil. Repeated irradiations (λ = 660 nm; 30s) of the sample are denoted by ON. S4
5 S3. Quantum Chemical Calculations Table S2. The first two electronic transitions a in 4a and anti-5a. B3LYP CAM-B3LYP BMK M05-2X Compound 4a Compound anti-5a 487 (0.6487) 444 (0.0224) 412 (0.0009) 434 (0.0001) 429 (0.8426) 373 (0.0052) 371 (0.0009) 352 (0.0000) 444 (0.7972) 391 (0.0124) 379 (0.0012) 372 (0.0001) 426 (0.8684) 365 (0.0019) 375 (0.0089) 350 (0.0000) 426 (0.8391) 375 (0.0118) M06-2X 371 (0.0018) 356 (0.0000) a The first two electronic transitions (in nm) and oscillator strengths (in parentheses) were obtained with gas-phase TD-DFT/6-31G(d) calculations on geometries optimized with the same functional and basis set. Table S3. A comparison of the restricted and spin-unrestricted broken-symmetry formalism DFT calculations of cethrene (3a). E / CAMkcal mol 1 B3LYP BLYP BMK B3LYP M05-2X M06-2X M06L a E BS E RS 0.0 ( 0.8) N/A b 0.1 ( 1.3) 2.7 ( 4.5) 0.8 ( 2.1) N/A b 0.0 ( 0.4) a The energy difference of singlet 3a calculated using spin-unrestricted broken-symmetry (BS) formalism and restricted (RS) formalism. This includes gas-phase geometry optimization with the respective functional (6-31G(d) basis set) followed by a single-point energy calculation on the optimized geometries (cc-pvtz basis set). The numbers in the parentheses include ZPVEs. b No instability was found for the Kohn Sham wavefunctions computed with the restricted formalism. S5
6 Table S4. DFT-calculated reaction energies. a Table S5. Reaction barrier a of 3a anti-5a of the C 2 symmetric EC calculated with other methods. E / kcal mol 1 M05-2X CAS(2,2) b CAS(10,10) b UHF B3LYP-D3 E / CAMkcal mol 1 B3LYP BLYP BMK B3LYP M05-2X M06-2X M06L 3a RS anti-5a a BS anti-5a 5.3 N/A b N/A b 3.8 3a RS syn-5a a BS syn-5a 6.4 N/A b N/A b a anti- 3 5a a Reaction energies (in kcal mol 1 at 0 K) calculated (cc-pvtz basis set) with the respective functional on 6-31G(d) geometries with ZPVEs. b Not applicable; see footnote [b] in Table S3; energies obtained with the restricted formalism should be used here to compare to other DFT methods. B3LYP- D3BJ 3a anti-5a c 23.6 c a All using 6-31G(d,p) basis set. b Based on the UM052X/6-31G(d,p) optimized geometries. c Frequency calculation option is not available for CAS calculation. The ZPVE correction at the UM05-2X/6-31G(d,p) level of 0.7 kcal mol 1 is included. Table S6. DFT-calculated singlet triplet gaps. a E / CAMkcal mol 1 B3LYP BLYP BMK B3LYP M05-2X M06-2X M06L 3a RS 3 3a a BS 3 3a 6.8 N/A b N/A b 7.0 anti-5a anti- 3 5a a Energies (in kcal mol 1 at 0 K) calculated (cc-pvtz basis set) with the respective functional on 6-31G(d) geometries with ZPVEs. b Not applicable; see footnote [b] in Table S3. S6
7 Table S7. Comparison of reaction barriers and energies of 3a (R = H) and 3b (R = Ph). a E corr / kcal mol 1 Reaction barrier Reaction energy E corr / kcal mol 1 Reaction barrier Reaction energy 3a BS anti-5a b BS anti-5b a BS syn-5a b BS syn-5b a All using M05-2X and 6-31G(d,p) basis set with ZPVEs. Table S8. Solvation Gibbs free energies a (in kcal mol 1 ) of 3a RS and TS[3a anti-5a] -BS obtained by the SMD [S1] solvation method, and the reaction energy b of 3a RS anti-5a in the gas phase, toluene, and dichloromethane. Entry Gas phase Toluene Dichloromethane 3a RS N/A c TS[3a anti-5a] -BS N/A c a RS anti-5a 22.4 b 22.7 b 22.8 b a The solvation free energy was calculated at the B3LYP/cc-pVTZ level of theory subtracting the gas-phase electronic energy from the electronic energy obtained with the SMD solvation. b ZPVE correction included in the gas-phase energy; ZPVE and solvation-free energy included in the solution-phase energies. c Not applicable. Table S9. Energy corrections to ZPVE, enthalpy, and Gibbs free energy for the reaction 3a RS anti-5a calculated by the DFT methods. a E corr / CAMkcal mol 1 B3LYP BLYP BMK B3LYP M05-2X M06-2X M06L ZPVE Enthalpy Gibbs energy a The energy corrections were calculated with 6-31G(d) basis set according to the rigid rotor and harmonic oscillator approximation using standard statistical thermodynamics formulae for ideal gas. Both the local minima of 3a RS and the transition-state structures display the same number and comparable magnitudes of soft vibrational modes which erroneous contributions to entropy are expected to roughly cancel out. S4. References [S1] Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, S7
8 S5. Cartesian Coordinates 3a -RS, RB3LYP/6-31G(d), E = Hartree S8
9 3a -BS, UB3LYP/6-31G(d), E = Hartree, <S 2 > = S9
10 3 3a, UB3LYP/6-31G(d), E = Hartree S10
11 anti-5a, RB3LYP/6-31G(d), E = Hartree S11
12 anti- 3 5a, UB3LYP/6-31G(d), E = Hartree S12
13 syn-5a, RB3LYP/6-31G(d), E = Hartree S13
14 TS[3a anti-5a] -BS, UB3LYP/6-31G(d), E = Hartree, <S 2 > = S14
15 TS[3a syn-5a] -RS, RB3LYP/6-31G(d), E = Hartree S15
16 TS[ 3 3a anti- 3 5a], UB3LYP/6-31G(d), E = Hartree S16
17 3a, C 1 S 1 /S 0 conical intersection, CASSCF(2,2)/6-31G(d), E = Hartree C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H C H H C H C H H H S17
Supporting Information
S1 Dehydrogenative Coupling Reactions Catalysed by Rose Bengal Using Visible Light Irradiation Yuanhang Pan, Choon Wee Kee, Li Chen and Choon-Hong Tan* Department of Chemistry, National University of Singapore,
More informationGherman Group Meeting. Thermodynamics and Kinetics and Applications. June 25, 2009
Gherman Group Meeting Thermodynamics and Kinetics and Applications June 25, 2009 Outline Calculating H f, S, G f Components which contribute to H f, S, G f Calculating ΔH, ΔS, ΔG Calculating rate constants
More informationSUPPLEMENTARY INFORMATION
Computer-aided molecular design of solvents for accelerated reaction kinetics Heiko Struebing, Zara Ganase, Panagiotis G. Karamertzanis, Eirini Siougkrou, Peter Haycock, Patrick Piccione, Alan Armstrong,
More informationSupporting Information (SI) For. Reaction of Aniline with Singlet Oxygen (O 2 1 g )
Supporting Information (SI) For Reaction of Aniline with Singlet Oxygen (O 2 1 g ) Jomana Al-Nu airat 1, Mohammednoor Altarawneh* 1, Xiangpeng Gao 1, Phillip R. Westmoreland 2 and Bogdan Z. Dlugogorski
More informationSupporting Information
Supporting Information Formation of Ruthenium Carbenes by gem-hydrogen Transfer to Internal Alkynes: Implications for Alkyne trans-hydrogenation Markus Leutzsch, Larry M. Wolf, Puneet Gupta, Michael Fuchs,
More informationSupporting Information. Photophysics of Threaded sp-carbon Chains: The Polyyne is a Sink for Singlet and Triplet Excitation
Supporting Information Photophysics of Threaded sp-carbon Chains: The Polyyne is a Sink for Singlet and Triplet Excitation Levon D. Movsisyan, Martin D. Peeks, Gregory M. Greetham, Michael Towrie, Amber
More informationSupporting Information
Supporting Information Remote Stereoinductive Intramolecular Nitrile Oxide Cycloaddition: Asymmetric Total Synthesis and Structure Revision of ( )-11 -Hydroxycurvularin Hyeonjeong Choe, Thuy Trang Pham,
More informationLec20 Wed 1mar17 update 3mar 10am
564-17 Lec20 Wed 1mar17 update 3mar 10am Figure 15.2 Shows that increasing the diversity of the basis set lowers The HF-SCF energy considerably, but comes nowhere near the exact experimental energy, regardless
More informationEXAM INFORMATION. Radial Distribution Function: B is the normalization constant. d dx. p 2 Operator: Heisenberg Uncertainty Principle:
EXAM INFORMATION Radial Distribution Function: P() r RDF() r Br R() r B is the normalization constant., p Operator: p ^ d dx Heisenberg Uncertainty Principle: n ax n! Integrals: xe dx n1 a x p Particle
More informationLec20 Fri 3mar17
564-17 Lec20 Fri 3mar17 [PDF]GAUSSIAN 09W TUTORIAL www.molcalx.com.cn/wp-content/uploads/2015/01/gaussian09w_tutorial.pdf by A Tomberg - Cited by 8 - Related articles GAUSSIAN 09W TUTORIAL. AN INTRODUCTION
More informationSupporting Information
Supporting Information Conflict in the Mechanism and Kinetics of the Barrierless Reaction between SH and NO 2 Radicals Ramanpreet Kaur and Vikas * Quantum Chemistry Group, Department of Chemistry & Centre
More informationAdvanced Electronic Structure Theory Density functional theory. Dr Fred Manby
Advanced Electronic Structure Theory Density functional theory Dr Fred Manby fred.manby@bris.ac.uk http://www.chm.bris.ac.uk/pt/manby/ 6 Strengths of DFT DFT is one of many theories used by (computational)
More informationSupporting Information Computational Part
Supporting Information Computational Part Ruthenium-Catalyzed Alkyne trans-hydrometalation: Mechanistic Insights and Preparative Implications Dragoş Adrian Roşca, Karin Radkowski, Larry M. Wolf, Minal
More informationDensity Functional Theory
Chemistry 380.37 Fall 2015 Dr. Jean M. Standard October 28, 2015 Density Functional Theory What is a Functional? A functional is a general mathematical quantity that represents a rule to convert a function
More informationPhysical Chemistry Chemical Physics
Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 2018 Physical Chemistry Chemical Physics Supporting Information Thermochemistry of the
More informationSupporting Information for
Supporting Information for Carbon-Bridged Phenylene-Vinylenes: On the Common Diradicaloid Origin of Their Photonic and Chemical Properties Rafael C. González-Cano, a Simone di Motta, b Xiaozhang Zhu, c,
More informationAutoxidation of α-pinene at High Oxygen Pressure SUPPORTING INFORMATION
Autoxidation of α-pinene at High Oxygen Pressure Ulrich Neuenschwander and Ive Hermans* Institute for Chemical and Bioengineering, Department of Chemistry and Applied Biosciences, Swiss Federal Institute
More informationModelling of Reaction Mechanisms KJE-3102
Modelling of Reaction Mechanisms KJE-3102 Kathrin H. Hopmann Kathrin.hopmann@uit.no Outline Potential energy surfaces Transition state optimization Reaction coordinates Imaginary frequencies Verification
More informationTwo Spin-state Reactivity in the Activation and Cleavage of CO 2 by [ReO 2 ]
Page 1 of 22 vised Version: 5 May 2016 Submitted to: J. Phys. hem. Lett. Two Spin-state activity in the Activation and leavage of 2 by [ 2 ] Valentino anale, a-c, Robert Robinson Jr., d, Athanasios Zavras,
More informationSupporting Information for Atmospheric Hydroxyl Radical Source: Reaction of Triplet SO 2 and Water
Supporting Information for Atmospheric Hydroxyl Radical Source: Reaction of Triplet SO 2 and Water Authors: Jay A. Kroll 1,2,#, Benjamin N. Frandsen 3,#, Henrik G. Kjaergaard 3,*, and Veronica Vaida 1,2,*
More informationAppendix D Simulating Spectroscopic Bands Using Gaussian and PGopher
429 Appendix D Simulating Spectroscopic Bands Using Gaussian and PGopher This appendix contains methods for using Gaussian 09 121 and PGopher 120 to simulate vibrational and electronic bands of molecules.
More informationA sting in the tail of flexible molecules: spectroscopic and energetic challenges in the case of p-aminophenethylamine
A sting in the tail of flexible molecules: spectroscopic and energetic challenges in the case of p-aminophenethylamine Isabella A Lobo, 1 David D. J. Wilson, 1 Evan Bieske, 2 and Evan G Robertson 1 * 1
More informationSupporting Information
Supporting Information Tuning of Second-Order Nonlinear Optical Response Properties of Aryl-Substituted Boron-Dipyrromethene Dyes: Unidirectional Charge Transfer Coupled with Structural Tailoring Ramprasad
More informationChemistry 4560/5560 Molecular Modeling Fall 2014
Final Exam Name:. User s guide: 1. Read questions carefully and make sure you understand them before answering (if not, ask). 2. Answer only the question that is asked, not a different question. 3. Unless
More informationSergei D. Plechovich, Sergei V. Zelentsov, Dmitry A. Fomichev, Dmitry V. Ovsyannikov, Nikolai V. Kryukov.
The mechanism of the photochemical oxidation of substrates of different nature by nitro compounds Sergei D. Plechovich, Sergei V. Zelentsov, Dmitry A. Fomichev, Dmitry V. Ovsyannikov, Nikolai V. Kryukov
More informationPancake Bonding in 1,2,3,5-dithiadiazolyl and 1,2,3,5-diselenadiazolyl Radical Dimers and their Derivatives
This journal is The Owner Societies 12 Bonds or Not Bonds? Electronic Supplementary Information Pancake Bonding in 1,2,3,-dithiadiazolyl and 1,2,3,-diselenadiazolyl Radical Dimers and their Derivatives
More informationTransition states and reaction paths
Transition states and reaction paths Lab 4 Theoretical background Transition state A transition structure is the molecular configuration that separates reactants and products. In a system with a single
More informationCN NC. dha-7. dha-6 R' R. E-vhf (s-trans) E-vhf (s-cis) R CN. Z-vhf (s-cis) Z-vhf (s-trans) R = AcS R' = AcS
R' R R' R dha-6 dha-7 R' R R' R E-vhf (s-cis) E-vhf (s-trans) R R' R R' Z-vhf (s-cis) Z-vhf (s-trans) R = R' = Supplementary Figure 1 Nomenclature of compounds. Supplementary Figure 2 500 MHz 1 H NMR spectrum
More informationSupporting Information
Supporting Information Computational Evidence of Inversion of 1 L a and 1 L b -Derived Excited States in Naphthalene Excimer Formation from ab Initio Multireference Theory with Large Active Space: DMRG-CASPT2
More informationTopic 4 Thermodynamics
Topic 4 Thermodynamics Thermodynamics We need thermodynamic data to: Determine the heat release in a combustion process (need enthalpies and heat capacities) Calculate the equilibrium constant for a reaction
More informationCHAPTER INTRODUCTION
CHAPTER 3 A SCALED QUANTUM MECHANICAL APPROACH OF VIBRATIONAL ANALYSIS OF O-TOLUNITRILE BASED ON FTIR AND FT RAMAN SPECTRA, AB INITIO, HARTREE FOCK AND DFT METHODS 3.1. INTRODUCTION o-tolunitrile or ortho
More informationSupporting Information for
Supporting Information for Factors Controlling the Reactivity and Chemoselectivity of Resonance Destabilized Amides in Ni-catalyzed Decarbonylative and Non-decarbonylative Suzuki-Miyaura Coupling Chong-Lei
More informationMechanisms for the Oxonolysis of Ethene and Propene: Reliability of Quantum Chemical Predictions
Wilfrid Laurier University Scholars Commons @ Laurier Chemistry Faculty Publications Chemistry 2003 Mechanisms for the Oxonolysis of Ethene and Propene: Reliability of Quantum Chemical Predictions Wai-To
More informationMolecular tailoring: a possible synthetic route to hexasilabenzene
SUPPORTING INFORMATION Molecular tailoring: a possible synthetic route to hexasilabenzene Zsolt Benedek, Tibor Szilvási and Tamás Veszprémi* Department of Inorganic and Analytical Chemistry, Budapest University
More informationSupporting Information
Supporting Information Copyright Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, 2013 Photochemistry of N-Methylformamide: Matrix Isolation and Nonadiabatic Dynamics Rachel Crespo-Otero, [a] Artur Mardyukov,
More informationIs Vitamin A an Antioxidant or a Prooxidant?
Supporting Information Is Vitamin A an Antioxidant or a Prooxidant? Duy Quang Dao 1,*, Thi Chinh Ngo 1, Nguyen Minh Thong 2, Pham Cam Nam 3,* 1 Institute of Research and Development, Duy Tan University,
More informationEXAM INFORMATION. Radial Distribution Function: B is the normalization constant. d dx. p 2 Operator: Heisenberg Uncertainty Principle:
EXAM INFORMATION Radial Distribution Function: P() r RDF() r Br R() r B is the normalization constant., p Operator: p ^ d dx Heisenberg Uncertainty Principle: n ax n! Integrals: xe dx n1 a x p Particle
More informationRapid and precise thermochemical calculations by quantum chemical methods
Rapid and precise thermochemical calculations by quantum chemical methods Ph.D. thesis By: Adrienn Ruzsinszky Supervisor: Dr. Gábor Csonka Budapest University of Technology and Economics Department of
More informationCHAPTER 8. EXPLORING THE EFFECTS OF STRUCTURAL INSTABILITIES AND OF TRIPLET INSTABILITY ON THE M-I PHASE TRANSITION IN (EDO-TTF)2PF6.
CHAPTER 8. EXPLORING THE EFFECTS OF STRUCTURAL INSTABILITIES AND OF TRIPLET INSTABILITY ON THE M-I PHASE TRANSITION IN (EDO-TTF)2PF6. The thermal metal-insulator phase transition in (EDO-TTF)2PF6 is attributed
More informationElectronic Supplementary Information (ESI): First Principles Study of Photo-oxidation Degradation Mechanisms in P3HT for Organic Solar Cells
Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is The Royal Society of Chemistry 2014 Electronic Supplementary Information (ESI): First Principles Study of
More informationValence electronic structure of isopropyl iodide investigated by electron momentum spectroscopy. --- Influence of intramolecular interactions
Valence electronic structure of isopropyl iodide investigated by electron momentum spectroscopy --- Influence of intramolecular interactions Minfu Zhao, Xu Shan, Shanshan Niu, Yaguo Tang, Zhaohui Liu,
More informationPetru Poni Institute of Macromolecular Chemistry, Alea Gr. Ghica Voda 41A, , Iasi, Romania
Supporting Information for Charge and Spin States in Schiff Base Metal Complexes with a Disiloxane Unit Exhibiting a Strong Non-innocent Ligand Character: Synthesis, Structure, Spectroelectrochemistry,
More informationComputational and spectroscopic investigation of 7-azaindole: Solvation and intermolecular interactions
Computational and spectroscopic investigation of 7-azaindole: Solvation and intermolecular interactions Michael Kamrath, Krista Cruse, Nathan Erickson, Molly Beernink Abstract We report results of an experimental
More informationSCIENCE CHINA Chemistry. Redox potentials of trifluoromethyl-containing compounds
SCINC CHINA Chemistry SUPPORTING INORMATION doi: 10.1007/s11426-014-5178-8 Redox potentials of trifluoromethyl-containing compounds Yuanye Jiang 1, Haizhu Yu 2,3, Yao u 1* & Lei Liu 3* 1 Department of
More informationThe Activation of Carboxylic Acids via Self Assembly Asymmetric Organocatalysis: A Combined Experimental and Computational Investigation
The Activation of Carboxylic Acids via Self Assembly Asymmetric Organocatalysis: A Combined Experimental and Computational Investigation Mattia Riccardo Monaco, Daniele Fazzi, Nobuya Tsuji, Markus Leutzsch,
More informationChemistry 4021/8021 Computational Chemistry 3/4 Credits Spring Semester 2007 Key PS3
Chemistry 4021/8021 Computational Chemistry 3/4 Credits Spring Semester 2007 Key PS3 1. Below are two isomeric geometries that we previously examined in Problem Sets 1 and 2 as both C 10 H 16 and Si 10
More informationThe Silacyclobutene Ring: An Indicator of Triplet State Baird-Aromaticity
The Silacyclobutene Ring: An Indicator of Triplet State Baird-Aromaticity Rabia Ayub, 1,2 Kjell Jorner, 1,2 and Henrik Ottosson 1,2 * 1 Department of Chemistry - BMC, Uppsala University, Box 576, 751 23
More informationIntroductory Physical Chemistry Final Exam Points of Focus
Introductory Physical Chemistry Final Exam Points of Focus Gas Laws: Understand the foundations of the basic SI units of Pressure and Temperature. Know and be able to use the ideal gas law. Know and be
More informationSupporting Information for
Supporting Information for Definitive evidence for the contribution of biradical character in closed-shell molecule, derivative of 1,4-bis-(4,5-diphenylimidazol-2-ylidene)cyclohexa-2,5-diene Azusa Kikuchi,
More informationChemistry 3502/4502. Final Exam Part I. May 14, 2005
Advocacy chit Chemistry 350/450 Final Exam Part I May 4, 005. For which of the below systems is = where H is the Hamiltonian operator and T is the kinetic-energy operator? (a) The free particle
More informationP. W. Atkins and R. S. Friedman. Molecular Quantum Mechanics THIRD EDITION
P. W. Atkins and R. S. Friedman Molecular Quantum Mechanics THIRD EDITION Oxford New York Tokyo OXFORD UNIVERSITY PRESS 1997 Introduction and orientation 1 Black-body radiation 1 Heat capacities 2 The
More informationMechanistic Study of Ethylene Tri- and Tetramerisation with Cr/PNP
Electronic Supplementary Material (ESI) for atalysis Science & Technology. This journal is The Royal Society of hemistry 2016 Mechanistic Study of Ethylene Tri- and Tetramerisation with r/pnp atalysts:
More informationSelective formation of a zwitterion adduct and. N-benzyl cyclic guanidine under dry and wet
Supporting Information for Selective formation of a zwitterion adduct and bicarbonate salt in the efficient CO 2 fixation by N-benzyl cyclic guanidine under dry and wet conditions Yoshiaki Yoshida, Naoto
More informationSolvation in the Cramer-Truhlar Groups
Solvation in the Cramer-Truhlar Groups Developing solvation models that permit the accurate study of dynamical processes in aqueous and nonaqueous solution February 2007 Adam Chamberlin Natalie Elmasry
More informationChemistry 334 Part 2: Computational Quantum Chemistry
Chemistry 334 Part 2: Computational Quantum Chemistry 1. Definition Louis Scudiero, Ben Shepler and Kirk Peterson Washington State University January 2006 Computational chemistry is an area of theoretical
More informationFormation and Reactivity of Nitrenes with Silver Catalysts for C-H H Bond Amination. Joseph Scanlon Ripon College
Formation and Reactivity of Nitrenes with Silver Catalysts for C-H H Bond Amination Prasoon Saurabh, Kelcey Anderson, Joseph Scanlon Ripon College Why we want C-N C N bonds More chemically reactive than
More informationTheoretical investigation of mechanism for the gas-phase reaction of OH radical and ethane
J. At. Mol. Sci. doi: 10.4208/jams.122810.011811a Vol. 2, No. 3, pp. 225-233 August 2011 Theoretical investigation of mechanism for the gas-phase reaction of OH radical and ethane Xiao-Ping Hu a, Bing-Xing
More informationMolecular-Level Description of Reaction Equilibrium
Molecular-Level Description of Reaction Equilibrium CBE 450: Reactor Engineering Fundamentals Fall, 2009 Prof. David Keffer dkeffer@utk.edu Thermodynamic Properties Quantum Mechanics can be combined with
More informationSupporting Information. Computational Exploration of Concerted and Zwitterionic. Mechanisms of Diels Alder Reactions between 1,2,3-Triazines and
Supporting Information Computational Exploration of Concerted and Zwitterionic Mechanisms of Diels Alder Reactions between 1,2,3-Triazines and Enamines and Acceleration by Hydrogen-Bonding Solvents Yun-Fang
More informationSupporting Information. First principles kinetic study on the effect of zeolite framework on 1-butanol dehydration
Supporting Information First principles kinetic study on the effect of zeolite framework on 1-butanol dehydration Mathew John, Konstantinos Alexopoulos, Marie-Françoise Reyniers* and Guy B. Marin Laboratory
More informationPhotoelectron Spectroscopy of the Hydroxymethoxide Anion, H 2 C(OH)O
Supplementary Material for: Photoelectron Spectroscopy of the Hydroxymethoxide Anion, H 2 C(OH)O Allan M. Oliveira, Julia H. Lehman, Anne B. McCoy 2 and W. Carl Lineberger JILA and Department of Chemistry
More informationMechanism of Hydrogen Evolution in Cu(bztpen)-Catalysed Water Reduction: A DFT Study
Electronic Supplementary Material (ESI) for Dalton Transactions. This journal is The Royal Society of Chemistry 2015 Supporting Information to Mechanism of Hydrogen Evolution in Cu(bztpen)-Catalysed Water
More informationInvestigation of Cation Binding and Sensing by new Crown Ether core substituted Naphthalene Diimide systems
Electronic Supplementary Material (ESI) for New Journal of Chemistry. This journal is The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 218 Supplementary Material Investigation
More informationSUPPORTING INFORMATION. Ammonia-Borane Dehydrogenation Promoted by a Pincer-Square- Planar Rhodium(I)-Monohydride: A Stepwise Hydrogen Transfer
S 1 SUPPORTING INFORMATION Ammonia-Borane Dehydrogenation Promoted by a Pincer-Square- Planar Rhodium(I)-Monohydride: A Stepwise Hydrogen Transfer from the Substrate to the Catalyst Miguel A. Esteruelas,*
More informationSupporting information for
Supporting information for What is the role of pyridinium in pyridine-catalyzed CO 2 reduction on p-gap photocathodes? Martina Lessio a and Emily A. Carter* b Contents: 1) Cluster calculations: general
More informationSupporting Information (DFT Calculations) Pd-Catalyzed C-H Functionalization of Acyldiazomethane. and Tandem Cross-Coupling Reactions
Supporting Information (DFT Calculations) Pd-Catalyzed C-H Functionalization of Acyldiazomethane and Tandem Cross-Coupling Reactions Fei Ye,, Shuanglin Qu,, Lei Zhou,, Cheng Peng, Chengpeng Wang, Jiajia
More informationSupporting Information
Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 2015 Supporting Information Are intramolecular frustrated Lewis pairs also intramolecular
More informationHydrogen Atom Transfer (HAT) Processes Promoted by the Quinolinimide-N-Oxyl. Radical. A Kinetic and Theoretical Study
SUPPORTING INFORMATION Hydrogen Atom Transfer (HAT) Processes Promoted by the Quinolinimide-N-Oxyl Radical. A Kinetic and Theoretical Study Gino A. DiLabio, a Paola Franchi, c Osvaldo Lanzalunga, b * Andrea
More informationPolarons in Narrow Band-Gap Polymers Probed over the Entire IR Range: a Joint. Experimental and Theoretical Investigation
Supporting Information for Polarons in Narrow Band-Gap Polymers Probed over the Entire IR Range: a Joint Experimental and Theoretical Investigation Simon Kahmann, 1,2 Daniele Fazzi, 3 Gebhard J. Matt,
More informationSupplementary Information
Electronic Supplementary Material (ESI) for New Journal of Chemistry. This journal is The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018 Supplementary Information
More informationSUPPLEMENTARY INFORMATION
DOI: 10.1038/NCHEM.1677 Entangled quantum electronic wavefunctions of the Mn 4 CaO 5 cluster in photosystem II Yuki Kurashige 1 *, Garnet Kin-Lic Chan 2, Takeshi Yanai 1 1 Department of Theoretical and
More informationPerformance of B3PW91, PBE1PBE and OPBE Functionals in Comparison to B3LYP for 13C NMR Chemical Shift Calculations
Journal of Science and Technology Ubon Ratchathani University : Special Issue November 17 Performance of B3PW91, PBE1PBE and OPBE Functionals in Comparison to B3LYP for 13C NMR Chemical Shift Calculations
More informationThe Cycloaddition Reactions of Angle Strained Cycloalkynes. A Theoretical Study
Journal of the Chinese Chemical Society, 2005, 52, 599-624 599 The Cycloaddition Reactions of Angle Strained Cycloalkynes. A Theoretical Study Ming-Der Su* ( ) School of Medicinal and Applied Chemistry,
More informationFoundations of Chemical Kinetics. Lecture 12: Transition-state theory: The thermodynamic formalism
Foundations of Chemical Kinetics Lecture 12: Transition-state theory: The thermodynamic formalism Marc R. Roussel Department of Chemistry and Biochemistry Breaking it down We can break down an elementary
More informationDensity Functional Theory for Electrons in Materials
Density Functional Theory for Electrons in Materials Richard M. Martin Department of Physics and Materials Research Laboratory University of Illinois at Urbana-Champaign 1 Density Functional Theory for
More informationAsymmetric Redox-Annulation of Cyclic Amines. Supporting Information
Asymmetric Redox-Annulation of Cyclic Amines YoungKu Kang, Weijie Chen, Martin Breugst,, * and Daniel Seidel, * Department of Chemistry and Chemical Biology, Rutgers, The State University of New Jersey,
More informationDirect ab initio dynamics studies of N H 2^NH H reaction
JOURNAL OF CHEMICAL PHYSICS VOLUME 113, NUMBER 15 15 OCTOBER 2000 Direct ab initio dynamics studies of N H 2^NH H reaction Shaowen Zhang and Thanh N. Truong a) Henry Eyring Center for Theoretical Chemistry,
More informationElectronic communication through molecular bridges Supporting Information
Electronic communication through molecular bridges Supporting Information Carmen Herrmann and Jan Elmisz Institute of Inorganic and Applied Chemistry, University of Hamburg, Martin-Luther-King-Platz 6,
More informationR BC. reaction coordinate or reaction progress R. 5) 8pts) (a) Which of the following molecules would give an infrared spectrum? HCl O 2 H 2 O CO 2
Physical Chemistry Spring 2006, Prof. Shattuck Final Name Part Ia. Answer 4 (four) of the first 5 (five) questions. If you answer more than 4, cross out the one you wish not to be graded. 1) 8pts) Of absorption
More informationExchange Correlation Functional Investigation of RT-TDDFT on a Sodium Chloride. Dimer. Philip Straughn
Exchange Correlation Functional Investigation of RT-TDDFT on a Sodium Chloride Dimer Philip Straughn Abstract Charge transfer between Na and Cl ions is an important problem in physical chemistry. However,
More informationIdeal Gas Laws Empirical Gas Laws The Mole Equations of State Dalton's Law The Mole Fraction Extensive and Intensive Variables Graham's Law of
Ideal Gas Laws Empirical Gas Laws The Mole Equations of State Dalton's Law The Mole Fraction Extensive and Intensive Variables Graham's Law of Effusion The Maxwell-Boltzmann Distribution A Digression on
More informationThe Boron Buckyball has an Unexpected T h Symmetry
The Boron Buckyball has an Unexpected T h Symmetry G. Gopakumar, Minh Tho Nguyen, and Arnout Ceulemans* Department of Chemistry and Institute for Nanoscale Physics and Chemistry, University of Leuven,
More informationElectronic Supplementary Material (ESI) for Chemical Science This journal is The Royal Society of Chemistry 2012
Fig. S1 CASSCF (13,10) active space orbitals with Ru-Ru distance of 2.4 Å. Occupation numbers are on the left and energies in Hartrees are on the right of each orbital. The δ orbital is also included here,
More informationMechanism of Cu/Pd-Catalyzed Decarboxylative Cross-Couplings: A DFT Investigation
Mechanism of Cu/Pd-Catalyzed Decarboxylative Cross-Couplings: A DFT Investigation Andreas Fromm, a Christoph van Wüllen, b Dagmar Hackenberger a and Lukas J. Gooßen* a a Fachbereich Chemie Organische Chemie
More informationNMR and IR spectra & vibrational analysis
Lab 5: NMR and IR spectra & vibrational analysis A brief theoretical background 1 Some of the available chemical quantum methods for calculating NMR chemical shifts are based on the Hartree-Fock self-consistent
More informationDFT calculations of NMR indirect spin spin coupling constants
DFT calculations of NMR indirect spin spin coupling constants Dalton program system Program capabilities Density functional theory Kohn Sham theory LDA, GGA and hybrid theories Indirect NMR spin spin coupling
More informationExcited States Calculations for Protonated PAHs
52 Chapter 3 Excited States Calculations for Protonated PAHs 3.1 Introduction Protonated PAHs are closed shell ions. Their electronic structure should therefore be similar to that of neutral PAHs, but
More informationDepartment of Chemistry, University of Rhode Island, Kingston, RI USA
Supporting Information for Controlled Organocatalytic Ring-Opening Polymerization of - Thionocaprolactone Partha P. Datta and Matthew K. Kiesewetter Department of Chemistry, University of Rhode Island,
More informationQuantum Spin-Metals in Weak Mott Insulators
Quantum Spin-Metals in Weak Mott Insulators MPA Fisher (with O. Motrunich, Donna Sheng, Simon Trebst) Quantum Critical Phenomena conference Toronto 9/27/08 Quantum Spin-metals - spin liquids with Bose
More informationComputational Chemistry Problem Set 3 Due Monday, February 16, 2009 (at the start of class) Total Possible Points = 69
Computational Chemistry Problem Set 3 Due Monday, ebruary 16, 2009 (at the start of class) Total Possible Points = 69 Basic Technical Notes: (1) or security reasons, you are allowed to log into the ope
More informationAb initio calculations for potential energy surfaces. D. Talbi GRAAL- Montpellier
Ab initio calculations for potential energy surfaces D. Talbi GRAAL- Montpellier A theoretical study of a reaction is a two step process I-Electronic calculations : techniques of quantum chemistry potential
More informationFYS-6306 QUANTUM THEORY OF MOLECULES AND NANOSTRUCTURES
i FYS-6306 QUANTUM THEORY OF MOLECULES AND NANOSTRUCTURES Credit units: 6 ECTS Lectures: 48 h Tapio Rantala, prof. Tue 10 12 SC203 SG219 8 10 SG312 FirstName.LastName@tut.fi http://www.tut.fi/~trantala/opetus/
More informationKeto-Enol Thermodynamics of Breslow Intermediates
Keto-Enol Thermodynamics of Breslow Intermediates Mathias Paul, Martin Breugst, Jörg-Martin Neudörfl, Raghavan B. Sunoj, and Albrecht Berkessel Computational Section of the Supporting Information 1 Computational
More informationCSD scatterplot showing the distribution of TCNQ fragments (wireframe) with respect to the central group (ball and stick).
Supplementary Material for PCCP This journal is The Owner Societies 2008 Electronic supplementary information (ESI) for Crystal packing of TCNQ anion π-radicals governed by intermolecular covalent π π
More informationInvestigating pseudo Jahn-Teller effect on intermolecular hydrogen bond in enolic forms of benzonium compounds and analog containing P and As atoms
Biosci. Biotech. Res. Comm. Special Issue No 1:122-129 (2017) Investigating pseudo Jahn-Teller effect on intermolecular hydrogen bond in enolic forms of benzonium compounds and analog containing P and
More informationElectronic Supplementary Information
Electronic Supplementary Material (ESI) for RSC Advances. This journal is The Royal Society of Chemistry 2015 Molecular growth of PAH-like systems induced by oxygen species: experimental and theoretical
More informationA mechanistic study supports a two-step mechanism for peptide bond formation on the ribosome
s1 Electronic Supplementary Information A mechanistic study supports a two-step mechanism for peptide bond formation on the ribosome Byung Jin Byun and Young Kee Kang* Department of Chemistry, Chungbuk
More information7a. Structure Elucidation: IR and 13 C-NMR Spectroscopies (text , , 12.10)
2009, Department of Chemistry, The University of Western Ontario 7a.1 7a. Structure Elucidation: IR and 13 C-NMR Spectroscopies (text 11.1 11.5, 12.1 12.5, 12.10) A. Electromagnetic Radiation Energy is
More informationState-of-the-art ab initio Quantum Chemical Computational Methods for Describing the Challenging Photobehaviour of Cationic Dyes
http://dreams.sns.it State-of-the-art ab initio Quantum Chemical Computational Methods for Describing the Challenging Photobehaviour of Cationic Dyes Enrico Benassi Scuola ormale Superiore, Pisa (Italy)
More informationSupplementary Information
Supplementary Information Cobalt analogues of Roussin's red salt esters: a density functional study Menyhárt B. Sárosi and R. Bruce King* Table S1. BP86/6-311G(d) electronic energies and thermodynamic
More information