Input parameters for B3LYP/6-31G* stationary point searches in GAMESS. Coordinates (in bohr) and energies (in a.u.) of structure 1-E A
|
|
|
- Stuart Hart
- 6 years ago
- Views:
Transcription
1 Conformational Analysis via Calculations and NMR Spectroscopy for Isomers of the Mono(imino)pyridine Ligand, 2-{(2,6-Me 2 - C 6 H 3 )NC(i-Pr)}C 5 H 4 N Timothy J. Dudley*, Jennifer E. Beck, Earl E. P. Santos, Kathryn A. Johnston, William S. Kassel, William G. Dougherty, Walter J. Boyko, and Deanna L. Zubris* Input parameters for B3LYP/6-31G* stationary point searches in GAMESS Coordinates (in bohr) and energies (in a.u.) of structure 1-E A Coordinates (in bohr) and energies (in a.u.) of structure 1-TS A Coordinates (in bohr) and energies (in a.u.) of structure 1-Z A Coordinates (in bohr) and energies (in a.u.) of structure 1-E B Coordinates (in bohr) and energies (in a.u.) of structure 1-TS B Coordinates (in bohr) and energies (in a.u.) of structure 1-Z B Coordinates (in bohr) and energies (in a.u.) of structure 1-Z B S2 S3 S4 S5 S6 S7 S8 S9 300 MHz 1 H spectrum of (1) in CD 2 Cl 2 at 20 ºC S MHz 1 H spectrum of (1) in CD 2 Cl 2 at -40 ºC S MHz 1 H spectrum of (1) in CD 2 Cl 2 at -60 ºC S MHz 1 H gcosy 2D map of (1) in CD 2 Cl 2 at -40 ºC S MHz 1 H gcosy 2D map of (1) in CD 2 Cl 2 at -40 ºC, aromatic region expansion S MHz 1 H NOESY 2D map of (1) in CD 2 Cl 2 at -40 ºC, 1.2 s mixing time S MHz 1 H EXSY 2D map of (1) in CD 2 Cl 2 at 30 ºC, 0.5 s mixing time S16 Tabulated data for determination of G and E a for 1 via NMR line shape analysis S17 S1
2 Below is an example set of input parameters used to perform B3LYP/6-31G* stationary point searches in GAMESS. $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE DFTTYP=B3LYP MAXIT=99 $END $SYSTEM TIMLIM=6000 MEMORY= PARALL=.TRUE. $END $DFT NRAD0=96 NLEB0=302 $END $SCF DIRSCF=.TRUE. $END $STATPT OPTTOL=0.001 NSTEP=40 METHOD=RFO HSSEND=.T. $END $FORCE NVIB=2 $END S2
3 1-E A Nuclear Rep. Energy = a.u. MP2/6-311+G** Energy = a.u. Nuclear Coordinates (Bohr) N N C C H C H C H C C C C C H C H C H C C H H H C H H H H C H C H H H C H H H S3
4 1-TS A Nuclear Rep. Energy = a.u. MP2/6-311+G** Energy = a.u. Nuclear Coordinates (Bohr) N N C C H C H C H C C C C C H C H C H C C H H H C H H H H C H C H H H C H H H S4
5 1-Z A Nuclear Rep. Energy = a.u. MP2/6-311+G** Energy = a.u. Nuclear Coordinates (Bohr) N N C C H C H C H C C C C C H C H C H C C H H H C H H H H C H C H H H C H H H S5
6 1-E B Nuclear Rep. Energy = a.u. MP2/6-311+G** Energy = a.u. Nuclear Coordinates (Bohr) N N C C H C H C H C C C C C H C H C H C C H H H C H H H H C H C H H H C H H H S6
7 1-TS B Nuclear Rep. Energy = a.u. MP2/6-311+G** Energy = a.u. Nuclear Coordinates (Bohr) N N C C H C H C H C C C C C H C H C H C C H H H C H H H H C H C H H H C H H H S7
8 1-Z B Nuclear Rep. Energy = a.u. MP2/6-311+G** Energy = a.u. Nuclear Coordinates (Bohr) N N C C H C H C H C C C C C H C H C H C C H H H C H H H H C H C H H H C H H H S8
9 1-Z B Nuclear Rep. Energy = a.u. MP2/6-311+G** Energy = a.u. Nuclear Coordinates (Bohr) N N C C H C H C H C C C C C H C H C H C C H H H C H H H H C H C H H H C H H H S9
10 300 MHz 1 H spectrum of (1) in CD 2 Cl 2 at 20 ºC S10
11 300 MHz 1 H spectrum of (1) in CD 2 Cl 2 at -40 ºC S11
12 300 MHz 1 H spectrum of (1) in CD 2 Cl 2 at -60 ºC S12
13 300 MHz 1 H gcosy 2D map of (1) in CD 2 Cl 2 at -40 ºC S13
14 300 MHz 1 H gcosy 2D map of (1) in CD 2 Cl 2 at -40 ºC, aromatic region expansion S14
15 300 MHz 1 H NOESY 2D map of (1) in CD 2 Cl 2 at -40 ºC, 1.2 s mixing time S15
16 300 MHz 1 H EXSY 2D map of (1) in CD 2 Cl 2 at 30 ºC, 0.5 s mixing time S16
17 ln(k ) Electronic Supplementary Material (ESI) for RSC Advances Tabulated data for determination of G and E a for 1 via NMR line shape analysis 300 MHz 1 H NMR spectra of 1 were collected in methylene chloride-d 2 solvent over a range of temperatures from 0 C (273 K) to 30 C (303 K). Temperature calibrations were performed using the standard methanol sample and software provided by Varian (now Agilent). Line shape analysis was carried out by using the commercially available program WINDNMR. Line broadening of the Me a signals was modelled, and k, G, and E a were calculated over the range of temperatures using methods described by J. Sandström. 1 T, (K) 1/T, (1/K) k, (1/s) ln(k) G (kcal/mol) E E E E E E E E E ln k versus 1/T 3.50 E act = 12.8 kcal/mol y = x R² = E E E-03 1/T, K -1 1 Dynamic NMR Spectroscopy, Sandström, J., Academic Press, New York, S17
Chapter: 22. Visualization: Making INPUT File and Processing of Output Results
Chapter: 22 Visualization: Making INPUT File and Processing of Output Results Keywords: visualization, input and output structure, molecular orbital, electron density. In the previous chapters, we have
Supporting Information
Supporting Information Total Synthesis and Biological Activity of the Proposed Structure of Phaeosphaeride A Anthoula Chatzimpaloglou, [a] Maria P. Yavropoulou, [b] Karien E. Rooij, [c] Ralf Biedermann,
Diphenylpolyene Dye Spectra
Diphenylpolyene Dye Spectra The purpose of this lab is to interpret uv-visible spectra of three diphenyl polyenes. The uv-visible transitions are compared to a particle-in-a-box model and to transitions
Molecular motion of Donor-Acceptor catenanes in water
Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry. This journal is The Royal Society of Chemistry 2015 Supporting Information for: Molecular motion of Donor-Acceptor catenanes
Formation of Benzynes from 2,6-Dihaloaryllithiums: Mechanistic Basis of the Regioselectivity
Formation of Benzynes from 2,6-Dihaloaryllithiums: Mechanistic Basis of the Regioselectivity Antonio Ramírez a, John Candler b, Crystal G. Bashore b, Michael C. Wirtz b, Jotham W. Coe a *, and David B.
Introduction to QM simulations
QM_tutorial Page 1 of 2 Next: Introduction University of Illinois at Urbana-Champaign Beckman Institute for Advanced Science and Technology Theoretical and Computational Biophysics Group Introduction to
Supplementary Materials: The electronic effect on the molecular motion of aromatic amides: combined studies by VT- NMR and quantum calculations
Supplementary Materials: The electronic effect on the molecular motion of aromatic amides: combined studies by VT- NMR and quantum calculations Scheme S1. N,N-diethylamide derivatives (1)-(4) synthesis
Computational chemistry with GAMESS: a very brief overview with examples
Computational chemistry with GAMESS: a very brief overview with examples PHY-6120 Molecular Physics (Spring 2015), UConn Phys. Dept. Feb 17 th 2015 H = ħ2 2μ i Intro: V(R) for diatomic molecules + k Z
Supplementary Information
Supplementary Information S1. Energy Minimization and ECD Calculations. Figure S1. HRESIMS spectrum of compound 1. Figure S2. IR spectrum of compound 1. Figure S3. 1 H NMR spectrum of compound 1 in CDCl
SUPPLEMENTARY INFORMATION
doi:10.1038/nature20798 Supplementary Tables Table S1: Kinetic parameters for porphyrin torsional rotation in c-p6 6+ and c-p6 12+ from 1 H EXSY. Table S2: Calculated (NICS, ppm) and experimental ( δ,
Stereoselectivity of Proline / Cyclobutane Amino Acid-Containing Peptide. Organocatalysts for Asymmetric Aldol Additions: a Rationale
Stereoselectivity of Proline / Cyclobutane Amino Acid-Containing Peptide Organocatalysts for Asymmetric Aldol Additions: a Rationale Ona Illa, *, Oriol Porcar-Tost, Carme Robledillo, Carlos Elvira, Pau
Electronic Supplementary Information
Electronic Supplementary Information Novel [2]pseudorotaxanes constructed by self-assembly of bis-urea-functionalized pillar[5]arene and linear alkyl dicarboxylates Qunpeng Duan, Wei Xia, Xiaoyu Hu, Mengfei
Computational Chemistry and Quantum Tunneling
Computational Chemistry and Quantum Tunneling Key Words quantum chemistry, Hartree-Fock theory, density functional theory, variational principle, quantum tunneling, transition state Object It is expected
Diastereoselective Synthesis of C2 -Fluorinated Nucleoside Analogues using an Acyclic Strategy
Supporting Information: Dostie, Prévost and Guindon S-1 Diastereoselective Synthesis of C2 -Fluorinated Nucleoside Analogues using an Acyclic Strategy Starr Dostie,, Michel Prévost *,, Philippe Mochirian,
Supplementary Figures
Supplementary Figures Supplementary Figure 1. DFT optimized structure of the [Ag III (L 1 )](ClO 4 ) 2 (1 ClO4 ) complex (CCDC code 978368). Hydrogen atoms and the two perchlorate anions have been omitted
SUPPORTING INFORMATION
Electronic Supplementary Material (ESI) for RSC Advances. This journal is The Royal Society of Chemistry 2016 SUPPORTING INFORMATION Synthesis, Characterization and Biological Activity of Fluorescently
Supporting Information
Stereochemical nversion in Difunctionalized Pillar[5]arenes Nathan L. Strutt, Severin T. Schneebeli, J. Fraser Stoddart* Department of hemistry, Northwestern University, Evanston, L U.S.A. stoddart@northwestern.edu
Supporting Infromation
Supporting Infromation Aromatic Triazole Foldamers Induced by C H X (X = F, Cl) Intramolecular Hydrogen Bonding Jie Shang,, Nolan M. Gallagher, Fusheng Bie,, Qiaolian Li,, Yanke Che, Ying Wang,*,, and
SUPPORTING INFORMATION. for. Maja Lambert, Lars Olsen, and Jerzy W. Jaroszewski* Contents
SUPPORTING INFORMATION for Stereoelectronic Effects on 1 H NMR Chemical Shifts in Methoxybenzenes Maja Lambert, Lars Olsen, and Jerzy W. Jaroszewski* Contents 1. General Experimental Procedures: page S2
Biasing hydrogen bond donating host systems towards chemical
Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry. This journal is The Royal Society of Chemistry 2016 Biasing hydrogen bond donating host systems towards chemical warfare agent
Synthesis of Dihydroquinoline Based Merocyanines as Naked Eye and Fluorogenic sensors for Hydrazine Hydrate in Aqueous Medium
Electronic Supplementary Material (ESI) for RSC Advances. This journal is The Royal Society of Chemistry 2014 Synthesis of Dihydroquinoline Based Merocyanines as Naked Eye and Fluorogenic sensors for Hydrazine
Effects of Steric Interactions on the Relativistic Spin-Orbit. Tensors of Di-haloethenes
Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 2015 SUPPORTING INFORMATION: Effects of Steric Interactions on the Relativistic Spin-Orbit
A BODIPY-based fluorescent probe for the differential
Electronic Supplementary Material (ESI) for RSC Advances. This journal is The Royal Society of Chemistry 15 Supporting information A BODIPY-based fluorescent probe for the differential recognition of Hg(II)
Solution Behavior and Structural Properties of Cu(I) Complexes Featuring m-terphenyl Isocyanides
Supporting Information for the Paper Entitled: Solution Behavior and Structural Properties of Cu(I) Complexes Featuring m-terphenyl Isocyanides Brian J. Fox, Queena Y. Sun, Antonio G. DiPasquale, Alexander
EXECUTION OF GAMESS BEGUN 16:18:
1 ****************************************************** * GAMESS VERSION = 6 MAY 1998 * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN,
Supporting Information
Supporting Information Synthesis of α-(pentafluorosulfanyl)- and α-(trifluoromethyl)-substituted Carboxylic Acid Derivatives by Ireland-Claisen Rearrangement Anna-Lena Dreier, Bernd Beutel, Christian Mück-Lichtenfeld,
Structure Determination: Nuclear Magnetic Resonance Spectroscopy
Structure Determination: Nuclear Magnetic Resonance Spectroscopy Why This Chapter? NMR is the most valuable spectroscopic technique used for structure determination More advanced NMR techniques are used
Supplementary Information Supplementary Figures
Supplementary Information Supplementary Figures Supplementary Fig. 1 Methanol-derived protons in methanediol in the formaldehyde production from methanol: The water formed in the oxidation is used to form
Nuclear Magnetic Resonance H-NMR Part 1 Introduction to NMR, Instrumentation, Sample Prep, Chemical Shift. Dr. Sapna Gupta
Nuclear Magnetic Resonance H-NMR Part 1 Introduction to NMR, Instrumentation, Sample Prep, Chemical Shift Dr. Sapna Gupta Introduction NMR is the most powerful tool available for organic structure determination.
Supporting Information
Electronic Supplementary Material (ESI) for RSC Advances. This journal is The Royal Society of Chemistry 2014 Supporting Information Rh 2 (Ac) 4 -Catalyzed 2,3-Migration of -rrocenecarboxyl -Diazocarbonyl
Referências Bibliográficas
112 Referências Bibliográficas BAANDEN M.; titulado Etudes de molécules extractantes en solution et aux interfaces liquide-liquide: aspects structuraux et mécanistiques des effets de synergie. thèse doctorale,
Supplementary Materials for
advances.sciencemag.org/cgi/content/full/3/8/e1701126/dc1 Supplementary Materials for A polyaromatic nanocapsule as a sucrose receptor in water Masahiro Yamashina, Munetaka Akita, Taisuke Hasegawa, Shigehiko
Electronic Supplementary Information for. Biomimetic aerobic oxidative hydroxylation of arylboronic acids to phenols catalysed by a flavin derivative
Electronic Supplementary Material (ESI) for Organic. This journal is The Royal Society of Chemistry 2014 Electronic Supplementary Information for Biomimetic aerobic oxidative hydroxylation of arylboronic
Supplementary Figure 1. ToF-SIMS data obtained for the Au(111) surface after the sublimation of the Cu-BCOD (mass 889 a.u.). During the sublimation
Supplementary Figure 1. ToF-SIMS data obtained for the Au(111) surface after the sublimation of the Cu-BCOD (mass 889 a.u.). During the sublimation process, Cu-BCOD was converted into Cu-Benzo (mass 786
Proton grease: an acid catalyzed acceleration of a molecular rotor
Journal of American Chemical Society Supplementary Information for Proton grease: an acid catalyzed acceleration of a molecular rotor Authors: Brent E. Dial, a Perry J. Pellechia, a Mark D. Smith a and
Electronic Supplementary Information (ESI) for New Journal of Chemistry
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 018 Electronic Supplementary Information
Marcosende, Vigo, Spain. Fax: ; Tel: ; E mail:
Supplementary Information β-cyclodextrin-resveratrol inclusion complex and the role of geometrical and electronic effects on its electronic induced circular dichroism Eduardo Troche Pesqueira, a Ignacio
Scheme 1: Reaction scheme for the synthesis of p(an-co-mma) copolymer
Electronic Supplementary Material (ESI) for RSC Advances. This journal is The Royal Society of Chemistry 2016 Design and Development of Poly (acrylonitrile-co-methyl methacrylate) Copolymer to Improve
CN 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
Unidirectional rotary motion in achiral molecular motors
DI: 10.1038/NCHEM.2362 Unidirectional rotary motion in achiral molecular motors Jos C. M. Kistemaker, Peter Štacko, Johan Visser, Ben L. Feringa* *Corresponding author. E-mail: B.L.Feringa@rug.nl This
Supporting Information
Electronic Supplementary Material (ESI) for Dalton Transactions. This journal is The Royal Society of Chemistry 2015 Stereoselective coordination: a six-membered P,N-chelate tailored for asymmetric allylic
Supporting Information
Supporting Information Page 2-4. The B3LYP optimized gas phase structures of [Bmim + Cl - ] Pd complex. Page 5-10. The B3LYP optimized gas phase structures of [Bmim + Cl - ] Pd 2 complex. Page 11-14. The
A Facile Approach Towards Multicomponent. Supramolecular Structures: Selective Self- Assembly via Charge Separation
A Facile Approach Towards Multicomponent Supramolecular Structures: Selective Self- Assembly via Charge Separation Yao-Rong Zheng,* Zhigang Zhao, Ming Wang, Koushik Ghosh, J. Bryant Pollock, Timothy R.
Hai-Bin Yang, Xing Fan, Yin Wei,* Min Shi*
Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers. This journal is the Partner Organisations 2015 Solvent-controlled Nucleophilic Trifloromethylthiolation of Morita- Baylis-Hillman
Scope of the 2(5H)-Furanone Helicity Rule: A Combined ECD, VCD, and DFT Investigation
Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry. This journal is The Royal Society of Chemistry 2018 Scope of the 2(5H)-Furanone Helicity Rule: A Combined ECD, VCD, and DFT
SUPPORTING INFORMATION. Stereomutation of Conformational Enantiomers of 9-Isopropyl-9-formyl fluorene and Related Acyl Derivatives.
SUPPORTING INFORMATION Stereomutation of Conformational Enantiomers of 9-Isopropyl-9-formyl fluorene and Related Acyl Derivatives. Daniele Casarini*, Lodovico Lunazzi, and Andrea Mazzanti* Department of
Supplementary Information
Supplementary Information C aryl -C alkyl bond formation from Cu(ClO 4 ) 2 -mediated oxidative cross coupling reaction between arenes and alkyllithium reagents through structurally well-defined Ar-Cu(III)
Supporting Information for. an Equatorial Diadduct: Evidence for an Electrophilic Carbanion
Supporting Information for Controlled Synthesis of C 70 Equatorial Multiadducts with Mixed Addends from an Equatorial Diadduct: Evidence for an Electrophilic Carbanion Shu-Hui Li, Zong-Jun Li,* Wei-Wei
Supporting Information for Ultra-narrow metallic armchair graphene nanoribbons
Supporting Information for Ultra-narrow metallic armchair graphene nanoribbons Supplementary Figure 1 Ribbon length statistics. Distribution of the ribbon lengths and the fraction of kinked ribbons for
Note that if DFTTYP=NONE, an ab initio calculation will be performed, rather than density functional theory.
Input Description $DFT 2-52 ========================================================== $DFT group (relevant if DFTTYP is chosen) (relevant if SCFTYP=RHF,UHF,ROHF) Note that if DFTTYP=NONE, an ab initio
the Recognition of Hydrogenpyrophosphate in
Biscarbazolylureas as Selective Receptors for the Recognition of Hydrogenpyrophosphate in Aqueous Media Guzmán Sánchez, Arturo Espinosa*, David Curiel, Alberto Tárraga and Pedro Molina* SUPPLEMENTARY INFRMATIN
Supporting Information (SI) Revealing the Conformational. Preferences of Proteinogenic Glutamic Acid. Derivatives in Solution by 1 H NMR
Supporting Information (SI) Revealing the Conformational Preferences of Proteinogenic Glutamic Acid Derivatives in Solution by 1 H NMR Spectroscopy and Theoretical Calculations Weslley G. D. P. Silva a,b,
Thermal and nonlinear optical studies of newly synthesized EDOT based bent-core and hockey-stick like liquid crystals
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 Electronic supplementary information:
A prevalent intraresidue hydrogen bond stabilizes proteins
Supplementary Information A prevalent intraresidue hydrogen bond stabilizes proteins Robert W. Newberry 1 & Ronald T. Raines 1,2 * 1 Department of Chemistry and 2 Department of Biochemistry, University
Supporting Information
Supporting Information One Pot Synthesis of 1,3- Bis(phosphinomethyl)arene PCP/PNP Pincer Ligands and Their Nickel Complexes Wei-Chun Shih and Oleg V. Ozerov* Department of Chemistry, Texas A&M University,
Chromolactol, an Oxygenated Diterpene from the Indo-Pacific Nudibranch Goniobranchus
Chromolactol, an Oxygenated Diterpene from the Indo-Pacific Nudibranch Goniobranchus coi: Spectroscopic and Computational Studies Ariyanti S. Dewi A,B, Gregory K. Pierens C, Karen L. Cheney D, Joanne T.
A Facile Access to a Novel NHC-Stabilized Silyliumylidene Ion and Its C-H Activation of Phenylacetylene
Electronic Supplementary Material (ESI) for ChemComm. This journal is The Royal Society of Chemistry 2014 Supporting Information A Facile Access to a Novel NHC-Stabilized Silyliumylidene Ion and Its C-H
Synthesis of Polyynes Using Dicobalt Masking Groups
Supporting Information Synthesis of Polyynes Using Dicobalt Masking Groups Daniel R. Kohn, Przemyslaw Gawel, Yaoyao Xiong, Kirsten E. Christensen, and Harry L. Anderson* University of Oxford, Department
SUPPORTING INFORMATION. Elucidation of the role of betaine hydrochloride in glycerol esterification: towards bio-based ionic building blocks
Electronic Supplementary Material (ESI) for Green Chemistry. This journal is The Royal Society of Chemistry 2017 SUPPORTING INFORMATION Elucidation of the role of betaine hydrochloride in glycerol esterification:
The TopMoD. user s manual. Bernard Silvi Laboratoire de Chime Théorique Université Pierre et Marie Curie
The TopMoD user s manual Bernard Silvi Laboratoire de Chime Théorique Université Pierre et Marie Curie Contents 1 General Presentation 5 1.1 Useful reading and references................................
Oxidation of thiols to disulfides by dioxygen catalyzed by a bioinspired organocatalyst
Electronic Supplementary Material (ESI) for RSC Advances. This journal is The Royal Society of Chemistry 2015 S1 Supplementary information for the paper Oxidation of thiols to disulfides by dioxygen catalyzed
Supporting Information. Structural Variation Determined by Length-matching Effects: Towards the Formation of Flexible Porous Molecular Crystal
Electronic Supplementary Material (ESI) for CrystEngComm. This journal is The Royal Society of Chemistry 2018 Supporting Information for Structural Variation Determined by Length-matching Effects: Towards
Ethynylene-linked Figure-eight. Octaphyrin( ): Synthesis and. Characterization of Its Two Oxidation States
Supporting Information for Ethynylene-linked Figure-eight Octaphyrin(1.2.1.1.1.2.1.1): Synthesis and Characterization of Its Two Oxidation States Krushna Chandra Sahoo, Ϯ Marcin A. Majewski, Marcin Stępień,
Electronic Supplementary Information. Selective detection of Al 3+ and citric acid with a fluorescent amphiphile
Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry. This journal is The Royal Society of Chemistry 2014 Electronic Supplementary Information Selective detection of Al 3+ and citric
Decisive Ligand Metathesis Effects in Au/Pd Bimetallic Catalysis
Supplementary information to: Decisive Ligand Metathesis Effects in Au/Pd Bimetallic Catalysis Juan delpozo, Juan A. Casares * and Pablo Espinet * Química Inorgánica, I. U. CINQUIMA, Facultad de Ciencias.
Supporting Information
Electronic Supplementary Material (ESI) for RSC Advances. This journal is The Royal Society of Chemistry 2016 Supporting Information TEMPO-catalyzed Synthesis of 5-Substituted Isoxazoles from Propargylic
Supplementary Figure S1 X-ray crystallographic structure of (C)-(-)-6. (a) ORTEP drawing of (C)-(-)-6 at probability ellipsoids of 50%: tope view.
Supplementary Figure S1 X-ray crystallographic structure of (C)-(-)-6. (a) ORTEP drawing of (C)-(-)-6 at probability ellipsoids of 50%: tope view. (b) Side view. All hydrogen atoms are omitted for clarity.
Colorimetric and fluorescent probe for detection of nanomolar lysine in aqueous medium
Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry. This journal is The Royal Society of Chemistry 2016 Colorimetric and fluorescent probe for detection of nanomolar lysine in
AN INTRODUCTION TO MCSCF: PART 2
AN INTRODUCTION TO MCSCF: PART 2 ORBITAL APPROXIMATION Hartree product (hp) expressed as a product of spinorbitals ψ ι = φ i σ i φ i = space orbital, σ i = spin function (α,β) Pauli Principle requires
NMR NEWS June To find tutorials, links and more, visit our website
Department of Chemistry NMR Facilities Director: Dr. Carlos A. Steren NMR NEWS June 2014 To find tutorials, links and more, visit our website www.chem.utk.edu/facilities/nmr Computers and software updates
(23 Sep 99) Input to PC GAMESS may be in upper or lower case. There are three types of input groups in PC GAMESS:
************************************ * * * CHAPTER I - Introduction * * * ************************************ (23 Sep 99) Input Philosophy Input to PC GAMESS may be in upper or lower case. There are three
Tunable Visible Light Emission of Self-Assembled Rhomboidal Metallacycles
Tunable Visible Light Emission of Self-Assembled Rhomboidal Metallacycles J. Bryant Pollock,* Gregory L. Schneider, Timothy R. Cook, Andrew S. Davies, Peter J. Stang* Department of Chemistry, University
Investigation 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
Supplementary Information
3 Et 2 and TMSTf: A Synergistic Combination of Lewis Acids Eddie L. Myers a, Craig P. utts a and Varinder K. Aggarwal* a Contents Supplementary Information (a) Analysis of mixtures of TMSTf and 3 Et 2
Department of Chemistry, School of life Science and Technology, Jinan University, Guangzhou , China b
Electronic Supplementary Material (ESI) for ChemComm. This journal is The Royal Society of Chemistry 2015 Electronic Supplementary Information for A Br substituted phenanthroimidazole derivative with aggregation
SUPPORTING INFORMATION
SUPPORTING INFORMATION Pyrene-containing ortho-oligo(phenylene)ethynylene Foldamer as Ratiometric Probe Based on Circularly Polarized Luminescence Pablo Reiné, a José Justicia, a Sara P. Morcillo, a Sergio
Electronic Supplementary Information for Sulfur, Oxygen, and Nitrogen Mustards: Stability and Reactivity
Electronic Supplementary Information for Sulfur, Oxygen, and Nitrogen Mustards: Stability and Reactivity Contents Qi-Qiang Wang, Rowshan Ara Begum, Victor W. Day, Kristin Bowman-James* Department of Chemistry,
Supplementary Material (ESI) for Chemical Communication
Supplementary Material (ESI) for Chemical Communication Syntheses and Characterization of Polymer-Supported Organotrifluoroborates: Applications in Radioiodination Reactions Li Yong; Min-Liang Yao; James
Supporting 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,
Responsive supramolecular polymer formed by orthogonal metal-coordination and cryptand-based host guest interaction
Electronic Supplementary Material (ESI) for ChemComm. This journal is The Royal Society of Chemistry 2014 Responsive supramolecular polymer formed by orthogonal metal-coordination and cryptand-based host
Oligo(N-aryl glycines): A New Twist on Structured Peptoids
Supporting Information ligo(-aryl glycines): A ew Twist on Structured Peptoids eel H. Shah, Glenn L. Butterfoss,, Khanh guyen, Barney Yoo, Richard Bonneau,, Dallas L. Rabenstein, and Kent Kirshenbaum*,
The equation to estimate G using the coalescence temperature is: T c G = at log where a = x 10-3 for units of kcal/mol
Determining the Energy of Activation Parameters from Dynamic NMR Experiments: -Dr. Rich Shoemaker (Source: Dynamic NMR Spectroscopy by J. Sandstöm, and me) The results contained in this document have been
Intensely luminescent gold(i) phosphinopyridyl clusters: visualization of unsupported aurophilic interactions in solution
Electronic Supplementary Material (ESI) for Chemical Communications. This journal is The Royal Society of Chemistry 2017 Supplementary Information Intensely luminescent gold(i) phosphinopyridyl clusters:
A novel coumarin based molecular switch for dual sensing of
Electronic Supplementary Material (ESI) for RSC Advances. This journal is The Royal Society of Chemistry 2014 Supporting Information A novel coumarin based molecular switch for dual sensing of Zn(II) and
Chemistry 605 (Reich)
Chemistry 605 (Reich) THIRD HOUR EXAM Wed. May 15, 2013 Question/Points R-12L /20 R-12M /15 R-12N /25 R-12O /10 R-12P /20 Total /90 Name If you place answers anywhere else except in the spaces provided,
Supporting Information. Flavin-mediated photo-oxidation for the detection of mitochondrial flavins
Electronic Supplementary Material (ESI) for ChemComm. This journal is The Royal Society of Chemistry 216 Supporting Information Flavin-mediated photo-oxidation for the detection of mitochondrial flavins
Electronic Supplementary Information
Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 2017 Electronic Supplementary Information Effect of Fluorine Position and Content on
Supporting Information
Supporting Information Ge et al. 10.1073/pnas.1203743109 SI Text Cyclic Voltammetry Simulations. The cyclic voltammograms simulated were obtained by using Digisim 3.03 assuming the following set of reactions:
Photo-switched self-assembly of Gemini -helical peptide into supramolecular architectures
5 Electronic Supplementary Information of Photo-switched self-assembly of Gemini -helical peptide into supramolecular architectures Chang-Sheng Chen, Xiao-Ding Xu, Shi-Ying Li, Ren-Xi Zhuo, Xian-Zheng
Supporting Information
Electronic Supplementary Material (ESI) for Dalton Transactions. This journal is The Royal Society of Chemistry 2016 Supporting Information Over or under: Hydride attack at the metal versus the coordinated
Effect of Conjugation and Aromaticity of 3,6 Di-substituted Carbazole On Triplet Energy
Electronic Supplementary Material (ESI) for RSC Advances. This journal is The Royal Society of Chemistry 2018 Electronic Supporting Information (ESI) for Effect of Conjugation and Aromaticity of 3,6 Di-substituted
Supplementary Information
Electronic Supplementary Information for Dalton Transactions Insights into the Binding Properties of a Cuprous Ion Embedded in the Tren Cap of a Calix[6]arene and Supramolecular Trapping of an Intermediate.
Supplementary Materials for
www.advances.sciencemag.org/cgi/content/full/1/5/e1500304/dc1 Supplementary Materials for Isolation of bis(copper) key intermediates in Cu-catalyzed azide-alkyne click reaction This PDF file includes:
Electronic Supplementary Information
Electronic Supplementary Information Dynamics of H-atom exchange in stable cis-dihydrogen/hydride complexes of ruthenium(ii) bearing phosphine and N N bidentate ligands Barun Bera, Yogesh P. Patil, Munirathinam
Solvent-controlled selective synthesis of biphenols and quinones via oxidative coupling of phenols
Electronic Supplementary Material (ESI) for ChemComm. This journal is The Royal Society of Chemistry 2017 Solvent-controlled selective synthesis of biphenols and quinones via oxidative coupling of phenols
,QWURGXFWLRQ ([HUFLVH. Problem 1 7UDQVODWHG IURP $UW YDQ GHU (VW
Problem 1 Using the chemical shift rules for CH-, CH 2 - und CH 3 -Groups draw the stick spectrum for propionic acid chloride. There is no shift rule for acid chloride groups. Search for an acceptable
Angucycline Glycosides from Mangrove-Derived Streptomyces diastaticus subsp. SCSIO GJ056
Supporting Information Angucycline Glycosides from Mangrove-Derived Streptomyces diastaticus subsp. SCSIO GJ056 Chun Gui 1,2, Yena Liu 3, Zhenbin Zhou 1,2, Shanwen Zhang 1,2, Yunfeng Hu 1, Yu-Cheng Gu
Supporting Information
Supporting Information An Alternative Approach to Synthesis of 3-(4-chloro butyl)-1h-indole -5-carbonitrile: A key intermediate of Vilazodone hydrochloride, an antidepressant drug Anitha N, Sudhakar Reddy
Anion recognition in water by a rotaxane containing a secondary rim functionalised cyclodextrin stoppered axle
Electronic Supplementary Material (ESI) for ChemComm. This journal is The Royal Society of Chemistry 2015 Supplementary Information: Anion recognition in water by a rotaxane containing a secondary rim
Supporting Information
Electronic Supplementary Material (ESI) for RSC Advances. This journal is The Royal Society of Chemistry 214 Supporting Information Lei Liu, ab Yijie Xia, b Jie Zhang* b a) China Center for Modernization