Aromatic character of planar boron-based clusters revisited by ring current calculations
|
|
- Briana Jennings
- 5 years ago
- Views:
Transcription
1 Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 2016 Supplementary Information Aromatic character of planar boron-based clusters revisited by ring current calculations Hung Tan Pham, a,b Kie Zen Lim c, Remco W. A. Havenith c and Minh Tho Nguyen d,* a Computational Chemistry Group, Ton Duc Thang University, Ho Chi Minh City, Vietnam b Faculty of Applied Sciences, Ton Duc Thang University, Ho Chi Minh City, Vietnam c Theoretical Chemistry, Zernike Institute for Advanced Materials and Stratingh Institute for Chemistry, University of Groningen, NL-9747 AG Groningen, The Netherlands Netherlands and Ghent Quantum Chemistry Group, Department of Inorganic and Physical Chemistry, Ghent University, Krijgslaan 281 (S3), B-9000 Gent, Belgium d Department of Chemistry, KU Leuven, Celestijnenlaan 200F, B-3001 Leuven, Belgium. The file contains: Scheme 1. Geometries of the most stable B6 and B6 2- clusters Scheme 2. Shape of the delocalized π and σ MOs of B6. Scheme 3. Optimized geometries of the lowest-lying structures of B8, B8 2- and B9 -. Scheme 4. Optimized structures of the anions B10 2- and B11 -. Scheme 5. The optimized structure of B12 and B13 +. Scheme 6. Optimized structure of the elongated dianions B14 2- and B Scheme 7. Optimized structures of B6H5 + and Li7B5H5 + * minh.nguyen@chem.kuleuven.be
2 Figure S1. The possible transitions of B 3 + cluster. Figure S2. The total, π and σ ring current maps of B7 -, B8 0/2- and B9 - clusters. The ring current density was calculated using B3LYP/6-311G* method. Figure S3. Schematic orbital-energy level for the symmetry allowed virtual excitations in the B7- boron cluster. Rotationally (translationally) allowed excitation is shown as hollow (solid) arrow. Figure S4. Schematic orbital-energy level for the symmetry allowed virtual excitations in the B10 2- boron cluster. Rotationally (translationally) allowed excitation is shown as hollow (solid) arrow. Figure S5. The MOs have main contributon to π and σ ring current of B12. Figure S6. Schematic orbital-energy level for the symmetry allowed virtual excitations in the B16 2- boron cluster. Rotationally (translationally) allowed excitation is shown as hollow (solid) arrow. Figure S7. The ring current maps of MOs which has main contribution to π and σ ring current density of B19 - and B Figure S8. The ring current maps of MOs which has main contribution to π and σ ring current density of a) Li7B5H5 + and b) B@B5H5 + Figure S9. The ring current maps of M@B6H6q with M=Co, Fe and Mn; q=+1,0, -1. Figure S10. The current density of MOs of Fe@B6H6 Figure S11. The ring current maps of σ MOs (a) π-mos (b) for Fe@B7H7 Figure S12. The ring current maps of BnCm cluster which isolectronic with B10 2-
3 B6 (C 5v 1 A 1 ) B6 2- (D 2h 1 A g ) Scheme 1. Geometries of the most stable B 6 and B 6 2- clusters HOMO HOMO HOMO-1 σ-mos HOMO-3 π-mo Scheme 2. Shape of the delocalized π and σ MOs of B 6.
4 B8 ( 3 B 2 D 7h) B8 2- ( 1 A 1 D 7h) B9 - ( 1 A 1g D 8h ) Scheme 3. Optimized geometries of the lowest-lying structures of B 8, B 8 2- and B 9-. B10 2- (C 2v 1 A 1) B 11 - (C 2v 1 A 1) Scheme 4. Optimized structures of the anions B and B 11-.
5 B12 (C 3v 1 A 1 ) B13 + (C 3v 1 A 1 ) Scheme 5. The optimized structure of B 12 and B 13+. B14 2- (C 2v 1 A 1 ) B16 2- (D 2h 1 A g ) Scheme 6. Optimized structure of the elongated dianions B and B B6H5 + (D 5h 1 A 1 ) Li7B5H5 + (D 5h 1 A 1 ) Scheme 7. Optimized structures of B 6H 5+ and Li 7B 5H 5 +
6 -6.0 e e a 2 e Figure S1. The possible transitions of B 3 + cluster.
7 (π+σ) electrons π electrons σ electrons B7 - C2v B8 C2V B8 2- D7h B9 - D7h Figure S2. The total, π and σ ring current maps of B 7-, B 8 0/2- and B 9 - clusters. The ring current density was calculated using B3LYP/6-311G* method.
8 Figure S3. Schematic orbital-energy level for the symmetry allowed virtual excitations in the B7- boron cluster. Rotationally (translationally) allowed excitation is shown as hollow (solid) arrow.
9 Figure S4. Schematic orbital-energy level for the symmetry allowed virtual excitations in the B10 2- boron cluster. Rotationally (translationally) allowed excitation is shown as hollow (solid) arrow.
10 HOMO-HOMO HOMO-1,1 Figure S5. The MOs have main contributon to π and σ ring current of B 12.
11 Figure S6. Schematic orbital-energy level for the symmetry allowed virtual excitations in the B16 2- boron cluster. Rotationally (translationally) allowed excitation is shown as hollow (solid) arrow.
12 π-electrons σ-electrons π-electrons σ-electrons HOMO-1,1 HOMO-2,2 HOMO-1 HOMO-3 B 19 - B Figure S7. The ring current maps of MOs which has main contribution to π and σ ring current density of B 19 - and B
13 HOMO-HOMO HOMO-1 HOMO-2,2 HOMO-3,3 a) HOMO-HOMO HOMO-1 HOMO-2,2 b) Figure S8. The ring current maps of MOs which has main contribution to π and σ ring current density of a) Li 7B 5H 5 + and b) B@B 5H 5 +
14 Total σ-electrons π-electrons D 6h FeB 6H 6 D 6h FeB 6H 6 D 6h MnB 6H 6 - Figure S9. The ring current maps of M@B6H6q with M=Co, Fe and Mn; q=+1,0, -1.
15 HOMO HOMO-1 HOMO-2,2 HOMO-3 HOMO-4,4 HOMO-5,5 HOMO-6 HOMO-7,7 HOMO-8,8 HOMO-9 Figure S10. The current density of MOs of 6H 6
16 HOMO HOMO-2,2 HOMO-4,4 HOMO-5,5 HOMO-6,6 HOMO-7 a) HOMO-1 HOMO-3,3 Figure S11. The ring current maps of σ MOs (a) π-mos (b) for 7H 7 b) (σ+π) electrons π-electrons σ-electrons
17 CB9 - C2B8 C2B8 2- C3B7 - Figure S12. The ring current maps of B nc m cluster which isolectronic with B 10 2-
Fullerene-like boron clusters stabilized by endohedrally doped iron atom: B n Fe with n = 14, 16, 18 and 20
Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 2014 Supplementary Information Fullerene-like boron clusters stabilized by endohedrally
More informationdianions (n = 4 12) Received 8 April 2014; revised and accepted 13 April 2014
Indian Journal of Chemistry Vol. 53A, Aug-Sept 2014, pp. 978-984 Structural similarity between boron oxide B n (BO) n and boron hydride B n H n dianions (n = 4 12) Truong Ba Tai a, Nguyen Minh Tam a, b
More informationTruong Ba Tai, Long Van Duong, Hung Tan Pham, Dang Thi Tuyet Mai and Minh Tho Nguyen*
Supplementary Information: A Disk-Aromatic Bowl Cluster B 30 : Towards Formation of Boron Buckyballs Truong Ba Tai, Long Van Duong, Hung Tan Pham, Dang Thi Tuyet Mai and Minh Tho Nguyen* The file contains
More informationNonadiabatic dynamics simulations of singlet fission in 2,5-bis(fluorene-9-ylidene)-2,5-dihydrothiophene crystals. Supporting Information.
Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 18 Nonadiabatic dynamics simulations of singlet fission in,5-bis(fluorene-9-ylidene)-,5-dihydrothiophene
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 informationStructures and ionization energies of small lithium doped germanium clusters
Electronic Supplementary Information (ESI) Structures and ionization energies of small lithium doped germanium clusters Jorg De Haeck, Truong Ba Tai, Soumen Bhattacharyya, Hai Thuy Le, Ewald Janssens,
More informationConstructing a MO of NH 3. Nitrogen AO symmetries are
Constructing a MO of NH 3 Nitrogen AO symmetries are To develop a MO scheme for NH 3 assume that only the 2s and2p orbitals of nitrogen interact with the hydrogen 1s orbitals (i.e., the nitrogen 1s orbital
More informationComprehensive Analysis of Chemical Bonding in Boron Clusters
Comprehensive Analysis of Chemical Bonding in Boron Clusters DMITRY YU. ZUBAREV, ALEXANDER I. BOLDYREV Department of Chemistry and Biochemistry, Utah State University, 0300 Old Main Hill, Logan, UT 84322-0300
More information* Author to whom correspondence should be addressed;
Symmetry 2010, 2, 284-319; doi:10.3390/sym2010284 OPEN ACCESS symmetry ISSN 2073-8994 www.mdpi.com/journal/symmetry Article Diagnosis of the σ-, π- and (σ+π)-aromaticity by the Shape of the NICS zz -Scan
More informationSupporting Information
Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 2018 Supporting Information Beryllium-Beryllium only double-π bonds in the octahedral
More information11, Inorganic Chemistry III (Metal π-complexes and Metal Clusters) Module 32: Polynuclear metal carbonyls and their structure
1 Subject Paper No and Title Module No and Title Module Tag Chemistry 11, Inorganic Chemistry III (Metal π-complexes and Module 32: Polynuclear metal carbonyls and their structure CHE_P11_M32 2 TABLE OF
More informationwith the larger dimerization energy also exhibits the larger structural changes.
A7. Looking at the image and table provided below, it is apparent that the monomer and dimer are structurally almost identical. Although angular and dihedral data were not included, these data are also
More informationModeling Ultrafast Deactivation in Oligothiophenes via Nonadiabatic Dynamics
Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 2015 Supplementary Data for Modeling Ultrafast Deactivation in Oligothiophenes via Nonadiabatic
More information5.03 In-Class Exam 2
5.03 In-Class Exam 2 Christopher C. Cummins March 12, 2010 Instructions Clearly write your name at the top of this front page, but otherwise do not write on this front page as it will be used for scoring.
More informationIsolation of atomically precise mixed ligand shell PdAu 24 clusters. Supporting Information
Electronic Supplementary Material (ESI) for Nanoscale. This journal is The Royal Society of Chemistry 2016 Isolation of atomically precise mixed ligand shell PdAu 24 clusters - Supporting Information Annelies
More informationChem 673, Problem Set 5 Due Thursday, November 29, 2007
Chem 673, Problem Set 5 Due Thursday, November 29, 2007 (1) Trigonal prismatic coordination is fairly common in solid-state inorganic chemistry. In most cases the geometry of the trigonal prism is such
More informationL L Ch112 Problem Set 3 Due: Thursday, October 22 before class. Problem 1 (3 points)
Problem 1 (3 points) Part A. In problem set 2, the π-system of bicyclo[2.2.2]octa-2,5,7-triene was analyzed. 1. Starting from the MO diagram of the π-system of barrelene, show how the energy of each molecular
More informationLinking electronic and molecular structure: Insight into aqueous chloride solvation. Supplementary Information
Linking electronic and molecular structure: Insight into aqueous chloride solvation Ling Ge, Leonardo Bernasconi, and Patricia Hunt Department of Chemistry, Imperial College London, London SW7 2AZ, United
More informationPAPER No.11 : Inorganic Chemistry-II MODULE No.1 : Π-acceptor ligand, metal carbonyls, bonding modes of CO, classification of metal carbonyls
Subject Paper No and Title Module No and Title Module Tag 11: INORGANIC CHEMISTRY-III (METAL π- COMPLEXES AND METAL CLUSTERS) 1: π-acidity, Metal carbonyls, their classification and general features CHE_P11_M1
More informationJack Simons, Henry Eyring Scientist and Professor Chemistry Department University of Utah
1. Born-Oppenheimer approx.- energy surfaces 2. Mean-field (Hartree-Fock) theory- orbitals 3. Pros and cons of HF- RHF, UHF 4. Beyond HF- why? 5. First, one usually does HF-how? 6. Basis sets and notations
More informationElectronic configurations, Auf-bau principle, Pauli principle, Hunds rule 1. Which of the following statements in relation to the hydrogen atom is correct? 1) 3s and 3p orbitals are of lower energy than
More informationSupporting information
Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 2014 Supporting information Resonant Raman Spectra of Molecules with Diradical Character:
More information5. Organic Electronics and Optoelectronics
1 5. Organic Electronics and Optoelectronics Sources: W. Brütting, Physics of Organic Semiconductors, Wiley-VCH M. Schwoerer / H. C. Wolf, Organic Molecular Solids, Wiley-VCH Atkins / Friedman, Molecular
More informationELEMENTARY BAND THEORY
ELEMENTARY BAND THEORY PHYSICIST Solid state band Valence band, VB Conduction band, CB Fermi energy, E F Bloch orbital, delocalized n-doping p-doping Band gap, E g Direct band gap Indirect band gap Phonon
More informationConjugated Systems. With conjugated double bonds resonance structures can be drawn
Conjugated Systems Double bonds in conjugation behave differently than isolated double bonds With conjugated double bonds resonance structures can be drawn With isolated double bonds cannot draw resonance
More informationA theoretical study on the molecular and electronic structure of heteroaromatic bowl-shaped molecules
5 January 2001 Chemical Physics Letters 333 (2001) 103±112 www.elsevier.nl/locate/cplett A theoretical study on the molecular and electronic structure of heteroaromatic bowl-shaped molecules David Delaere,
More informationarxiv: v1 [math.ap] 17 May 2018
Brezis-Gallouet-Wainger tye inequality with critical fractional Sobolev sace and BMO Nguyen-Anh Dao, Quoc-Hung Nguyen arxiv:1805.06672v1 [math.ap] 17 May 2018 May 18, 2018 Abstract. In this aer, we rove
More informationHow Partial Atomic Charges and Bonding. Orbitals Affect the Reactivity of Aluminum
Supporting Information for: How Partial Atomic Charges and Bonding Orbitals Affect the Reactivity of Aluminum Clusters with Water? Anthony M.S Pembere ξ, Xianhu Liu ξ, Weihua Ding, Zhixun Luo * State Key
More informationQuestions: Use the information above to answer the following questions 1. How many sublevels exist in the 1 st energy level?
Honors Chemistry Ms. Ye Name Date Block An Electron s Address Information: Energy Levels and Sublevels As you know, in his solar system model Bohr proposed that electrons are located in energy levels.
More informationLone Pairs: An Electrostatic Viewpoint
S1 Supporting Information Lone Pairs: An Electrostatic Viewpoint Anmol Kumar, Shridhar R. Gadre, * Neetha Mohan and Cherumuttathu H. Suresh * Department of Chemistry, Indian Institute of Technology Kanpur,
More informationLaboratorium voor Structuurchemie, Rijksuniversiteit Groningen, Zernikelaan, Paddepoel, Groningen, The Netherlands
1722 Acta Cryst. (1975). B31, 1722 The Crystal and Molecular Structures of Tetraphenylhydrazine and Related Compounds at --160 C. III. Discussion of the Conformation of the Molecules BY A. HOEKSTRA AND
More informationCHEM 344 Molecular Modeling
CHEM 344 Molecular Modeling The Use of Computational Chemistry to Support Experimental Organic Chemistry Day 1 all calculation data obtained from Gaussian09 using B3LYP/6-31G(d) unless otherwise noted.
More informationIn the fourth problem set, you derived the MO diagrams for two complexes containing Cr-Cr bonds:
Problem 1 (2 points) Part 1 a. Consider the following V III complexes: V(H2O)6 3+, VF6 3-, and VCl6 3-. The table below contains the energies corresponding to the two lowest spin-allowed d-d transitions
More informationChapter 5 Molecular. removed are labeled in brackets as the chapter opener is below. [Chapter opener]
Chapter 5 Molecular Orbitals Figures and table removed are labeled in brackets as the chapter opener is below [Chapter opener] 5.1 Formation of Molecular Orbitals from Atomic Orbitals Molecular Orbitals
More informationCenter for Inovative Materials and Architectures (INOMAR) Ph.D. Graduate Researcher 12/ /2015 Center for Molecular and NanoArchitecture (MANAR)
Ha Lac Nguyen Faculty of Chemical Engineering, University of Technology, Vietnam National University Ho Chi Minh City (VNU HCM) Center for Innovative Materials and Architectures (INOMAR), VNU HCM Email:
More informationPractical 1: Structure and electronic properties of organic molecules. B/ Structure, electronic and vibrational properties of the water molecule
D1CH9116 - MMCO Molecular Modelling applied to organic chemistry Practical 1: tructure and electronic properties of organic molecules B/ tructure, electronic and vibrational properties of the water molecule
More informationGENERAL CHEMISTRY. YUFIDANI L2C yuffidhani.wordpress.com
GENERAL CHEMISTRY YUFIDANI L2C00908 yuffidhani.wordpress.com. The radii of the sodium and potassium ions are 02 pm and 38 pm, respectively. Which compound has stronger ionic attractions, sodium chloride
More information5.4. Electronic structure of water
5.4. Electronic structure of water Water belongs to C 2v point group, we have discussed the corresponding character table. Here it is again: C 2v E C 2 σ v (yz) σ v (xz) A 1 1 1 1 1 A 2 1 1-1 -1 B 1 1-1
More information7. Arrange the molecular orbitals in order of increasing energy and add the electrons.
Molecular Orbital Theory I. Introduction. A. Ideas. 1. Start with nuclei at their equilibrium positions. 2. onstruct a set of orbitals that cover the complete nuclear framework, called molecular orbitals
More informationMolecular Orbital Theory This means that the coefficients in the MO will not be the same!
Diatomic molecules: Heteronuclear molecules In heteronuclear diatomic molecules, the relative contribution of atomic orbitals to each MO is not equal. Some MO s will have more contribution from AO s on
More informationFlatbands in 2D boroxine-linked covalent organic frameworks
Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 215 Supplementary Material Flatbands in 2D boroxine-linked covalent organic frameworks
More informationElectronic Spectra of Complexes
Electronic Spectra of Complexes Interpret electronic spectra of coordination compounds Correlate with bonding Orbital filling and electronic transitions Electron-electron repulsion Application of MO theory
More informationA 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
More informationTwo new regularization methods for solving sideways heat equation
Nguyen and uu Journal of Inequalities and Applications 015) 015:65 DOI 10.1186/s13660-015-0564-0 R E S E A R C H Open Access Two new regularization methods for solving sideways heat equation Huy Tuan Nguyen
More informationOn a class of three-variable inequalities. Vo Quoc Ba Can
On a class of three-variable inequalities Vo Quoc Ba Can 1 Theem Let a, b, c be real numbers satisfying a + b + c = 1 By the AM - GM inequality, we have ab + bc + ca 1, therefe setting ab + bc + ca = 1
More information2018 Ch112 problem set 6 Due: Thursday, Dec. 6th. Problem 1 (2 points)
Problem 1 (2 points) a. Consider the following V III complexes: V(H2O)6 3+, VF6 3-, and VCl6 3-. The table below contains the energies corresponding to the two lowest spin-allowed d-d transitions (υ1 and
More informationPRESENT STATUS OF EDUCATIONAL PROGRAM IN NUCLEAR PHYSICS & NUCLEAR ENGINERRING AT UNIVERSITY OF SCIENCE VNU-HCMC
PRESENT STATUS OF EDUCATIONAL PROGRAM IN NUCLEAR PHYSICS & NUCLEAR ENGINERRING AT UNIVERSITY OF SCIENCE VNU-HCMC VO HONG HAI, PhD Department of Nuclear Physics Vienne, 19-22 May 2014 1. Brief Introduction
More informationAmino Acid Side Chain Induced Selectivity in the Hydrolysis of Peptides Catalyzed by a Zr(IV)-Substituted Wells-Dawson Type Polyoxometalate
Amino Acid Side Chain Induced Selectivity in the Hydrolysis of Peptides Catalyzed by a Zr(IV)-Substituted Wells-Dawson Type Polyoxometalate Stef Vanhaecht, Gregory Absillis, Tatjana N. Parac-Vogt* Department
More informationMO theory considers the entire molecule at once not isolated electron pairs.
5. Molecular Orbital Theory READING: Chapter 2, Sections 2.7 2.10 MO theory considers the entire molecule at once not isolated electron pairs. Consequence: An electron pair can be bonding/non-bonding/anti-bonding
More informationElectronic structure Crystal-field theory Ligand-field theory. Electronic-spectra electronic spectra of atoms
Chapter 19 d-metal complexes: electronic structure and spectra Electronic structure 19.1 Crystal-field theory 19.2 Ligand-field theory Electronic-spectra 19.3 electronic spectra of atoms 19.4 electronic
More informationInternational Journal on Electrical Engineering and Informatics - Volume 9, Number 1, March 2017
International Journal on Electrical Engineering and Informatics - Volume 9, Number 1, March 2017 Influence of CaCO 3, CaF 2, SiO 2, and TiO 2 Scattering Particles Concentration on Color Rending Index and
More information1) For molecules A and B, list the symmetry operations and point groups.
Problem 1 (2 points) The MO diagrams of complicated molecules can be constructed from the interactions of molecular fragments. The point groups of isolated fragments are often of higher symmetry that the
More informationDecision Making Under Interval Uncertainty: Beyond Hurwicz Pessimism-Optimism Criterion
Decision Making Under Interval Uncertainty: Beyond Hurwicz Pessimism-Optimism Criterion Tran Anh Tuan, Vladik Kreinovich, and Thach Ngoc Nguyen Abstract In many practical situations, we do not know the
More informationSame idea for polyatomics, keep track of identical atom e.g. NH 3 consider only valence electrons F(2s,2p) H(1s)
XIII 63 Polyatomic bonding -09 -mod, Notes (13) Engel 16-17 Balance: nuclear repulsion, positive e-n attraction, neg. united atom AO ε i applies to all bonding, just more nuclei repulsion biggest at low
More informationProfessor Nguyen Dinh Duc
Professor Nguyen Dinh Duc From: Nguyen Dinh Duc and Pham-Toan Thang, Nonlinear buckling of imperfect eccentrically stiffened metal-ceramic-metal S-FGM thin circular cylindrical shells with temperature-dependent
More informationQuote from Eugene Paul Wigner
Quote from Eugene Paul Wigner See also: Current Science, vol. 69, no. 4, 25 August 1995, p. 375 From the preface to his book on group theory: Wigner relates a conversation with von Laue on the use of group
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 information6.2. Introduction to Spectroscopic states and term symbols
Chemistry 3820 Lecture Notes Dr. M. Gerken Page62 6.2. Introduction to Spectroscopic states and term symbols From the number of absorption bands we have already seen that usually more d-d transitions are
More informationSome Remarks on Contraction Mappings in Rectangular b-metric Spaces
Bol. Soc. Paran. Mat. (3s.) v. 00 0 (0000):????. c SPM ISSN-2175-1188 on line ISSN-00378712 in press SPM: www.spm.uem.br/bspm doi:10.5269/bspm.41754 Some Remarks on Contraction Mappings in Rectangular
More informationThis is called a singlet or spin singlet, because the so called multiplicity, or number of possible orientations of the total spin, which is
9. Open shell systems The derivation of Hartree-Fock equations (Chapter 7) was done for a special case of a closed shell systems. Closed shell means that each MO is occupied by two electrons with the opposite
More informationProject 1 Report File: Chem4PB3_project_1_2017-solutions last changed: 02-Feb-2017
Project 1 Report File: Chem4PB3_project_1_2017-solutions last changed: 02-Feb-2017 1. Formaldehyde comparison of results from different methods Yellow shaded boxes are closest to experimental Method #e-
More informationSearch and Discovery Article #40507 (2010) Posted February 12, Abstract
Click to view slides prepared for presentation. Application of From Seismic Interpretation to Tectonic Reconstruction Methodology to Study Pre-Tertiary Fractured Granite Basement Reservoir in Cuu Long
More informationMethoxyphenyl-substituted derivatives of indolo[3,2-b]carbazole: structure. properties relationship
Methoxyphenyl-substituted derivatives of indolo[3,2-b]carbazole: structure properties relationship Jurate Simokaitiene, Egle Stanislovaityte, Juozas V. Grazulevicius *, Vygintas Jankauskas, Rong Gu, Wim
More informationObjective 3. Draw resonance structures, use curved arrows, determine extent of delocalization. Identify major/minor contributor.
Objective 3 Draw resonance structures, use curved arrows, determine extent of delocalization. Identify major/minor contributor. Structure Should Fit Experimental Data The chemical formula of benzene is
More informationTheoretical simulation of Nanoclustersm (2)
Theoretical simulation of Nanoclustersm (2) Xiaohu Yu Moscow Institute of Physics and Technology Contents Introduction of clusters and theoretical methods The stability and geometric structure of different
More informationBenzene: E. det E E 4 E 6 0.
Benzene: 2 5 3 4 We will solve Schodinger equation for this molecule by considering only porbitals of six carbons under the Huckel approximation. Huckel approximation, though quite crude, provides very
More informationMOLECULAR STRUCTURE. Molecular Structure - B. Molecular Structure - B. Molecular Structure - B. Molecular Structure - B. Molecular Structure - B
MOLECULAR STRUCTURE Molecular Orbital all orbitals of the appropriate symmetry contribute to a molecular orbital. Bundet Boekfa Chem Div, Faculty Lib Arts & Sci Kasetsart University Kamphaeng Saen Campus
More informationTIKHONOV S REGULARIZATION TO DECONVOLUTION PROBLEM
TIKHONOV S REGULARIZATION TO DECONVOLUTION PROBLEM Dang Duc Trong a, Cao Xuan Phuong b, Truong Trung Tuyen c, and Dinh Ngoc Thanh a a Faculty of Mathematics and Computer Science, Ho Chi Minh City National
More informationMITOCW ocw lec26
MITOCW ocw-5.112-lec26 The following content is provided by MIT OpenCourseWare under a Creative Commons license. Additional information about our license and MIT OpenCourseWare in general is available
More information12.1 AROMATIC COMPOUNDS
12 Arenes and Aromaticity estradiol 12.1 AROMATIC COMPOUNDS O O O O C 3 C 3 O O safrole (oil of sassafras) O methyl salicylate (oil of wintergreen) O vanillin (vanilla) C 3 N C 3 C 3 CC 2 ibuprofen C C
More informationAdvanced Inorganic Chemistry
Advanced Inorganic Chemistry Orgel Diagrams Correlation of spectroscopic terms for d n configuration in O h complexes Atomic Term Splitting of the weak field d n ground state terms in an octahedral ligand
More informationModeling of S-N Bond Breaking in an Aromatic Sulfilimine. By Jacob Brunsvold & Katrina Hanson Advisor: Stacey Stoffregen
Modeling of S-N Bond Breaking in an Aromatic Sulfilimine By Jacob Brunsvold & Katrina Hanson Advisor: Stacey Stoffregen Outline! Background Photochemical Reaction! Introduction to Photochemistry and Quantum
More informationσ u * 1s g - gerade u - ungerade * - antibonding σ g 1s
One of these two states is a repulsive (dissociative) state. Other excited states can be constructed using linear combinations of other orbitals. Some will be binding and others will be repulsive. Thus
More informationSupplementary Figures
Supplementary Figures Supplementary Figure 1: Region mapping. a Pristine and b Mn-doped Bi 2 Te 3. Arrows point at characteristic defects present on the pristine surface which have been used as markers
More informationCoulson's. Valence. ROY McWEENY THIRD EDITION OXFORD UNIVERSITY PRESS
Coulson's Valence ROY McWEENY THIRD EDITION OXFORD UNIVERSITY PRESS Contents 1. THEORIES OFVALENCE 1 1.1. Essentialsofany theory of valence 1 1.2. Electronic character of valence 2 1.3. Importance of the
More informationindicating the configuration they correspond to and predict their relative energy.
Problem 1 (1 point) Three center four electron (3c/4e) bonds were introduced in class. John F. Berry (Dalton Trans. 2012, 41, 700-713) discusses the effect of the larger density of states for the 3c/4e
More informationTransition Metal Complexes Electronic Spectra 2
Transition Metal Complexes Electronic Spectra 2 Electronic Spectra of Transition Metal Complexes Cr[(NH 3 ) 6 ] 3+ d 3 complex Molecular Term Symbols Quartet states Doublet state Different Ways of Transitions
More informationCriterion Technical Efficiency of Line Distance Relay Protection
, pp.123-130 http://dx.doi.org/10.14257/ijast.2013.59.10 Criterion Technical Efficiency of Line Distance Relay Protection Tran Hoang Quang Minh and Nguyen Trung Thang Faculty of Electrical and Electronic
More informationNAME: SECOND EXAMINATION
1 Chemistry 64 Winter 1994 NAME: SECOND EXAMINATION THIS EXAMINATION IS WORTH 100 POINTS AND CONTAINS 4 (FOUR) QUESTIONS THEY ARE NOT EQUALLY WEIGHTED! YOU SHOULD ATTEMPT ALL QUESTIONS AND ALLOCATE YOUR
More informationA Retrial Queueing model with FDL at OBS core node
A Retrial Queueing model with FDL at OBS core node Chuong Dang Thanh a, Duc Pham Trung a, Thang Doan Van b a Faculty of Information Technology, College of Sciences, Hue University, Hue, Viet Nam. E-mail:
More informationHints on Using the Orca Program
Computational Chemistry Workshops West Ridge Research Building-UAF Campus 9:00am-4:00pm, Room 009 Electronic Structure - July 19-21, 2016 Molecular Dynamics - July 26-28, 2016 Hints on Using the Orca Program
More informationAustralian Journal of Basic and Applied Sciences
AENSI Journals Australian Journal of Basic and Applied Sciences ISSN:1991-8178 Journal home page: www.ajbasweb.com Theoretical Study for the Effect of Hydroxyl Radical on the Electronic Properties of Cyclobutadiene
More informationA fluorescent tube is filled with mercury vapour at low pressure. After mercury atoms have been excited they emit photons.
Q1.(a) A fluorescent tube is filled with mercury vapour at low pressure. After mercury atoms have been excited they emit photons. In which part of the electromagnetic spectrum are these photons? What is
More informationJournal of Computational Methods in Molecular Design, 2013, 3 (1):1-8. Scholars Research Library (
Journal of Computational Methods in Molecular Design, 2013, 3 (1):1-8 Scholars Research Library (http://scholarsresearchlibrary.com/archive.html) ISSN : 2231-3176 CODEN (USA): JCMMDA Theoretical study
More information- 1 - Institute of Organic Chemistry and Biochemistry AS CR, v.v.i., Flemingovo náměstí 2, CZ, Praha, Czech Republic
Electronic Supplementary Material (ESI) for RSC Advances. This journal is The Royal Society of Chemistry 2014-1 - The activation of N-glycosidic bond cleavage operated by base-excision repair enzyme hogg1;
More informationBe H. Delocalized Bonding. Localized Bonding. σ 2. σ 1. Two (sp-1s) Be-H σ bonds. The two σ bonding MO s in BeH 2. MO diagram for BeH 2
The Delocalized Approach to Bonding: The localized models for bonding we have examined (Lewis and VBT) assume that all electrons are restricted to specific bonds between atoms or in lone pairs. In contrast,
More informationCrystal Field Theory
Crystal Field Theory It is not a bonding theory Method of explaining some physical properties that occur in transition metal complexes. Involves a simple electrostatic argument which can yield reasonable
More informationin Halogen-Bonded Complexes
9 Resonance Assistance and Cooperativity in Halogen-Bonded Complexes Previously appeared as Covalency in Resonance-Assisted Halogen Bonds Demonstrated with Cooperativity in N-Halo-Guanine Quartets L. P.
More informationElectronic Supplementary Information (ESI)
Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 2017 Electronic Supplementary Information (ESI) The correspondence between conformational
More informationProblem 1 (2 points) Lone pair on N may donate to an empty p orbital of B on another molecule of aminoborane, leading to oligomers.
Problem 1 (2 points) B N Lone pair on N may donate to an empty p orbital of B on another molecule of aminoborane, leading to oligomers. B N x 3 B N 3 3x 2 + (BN) x MW( 3 B N 3 ) = 30.87 g/mol MW( 2 ) =
More informationContents. Preface to the Second Edition. Acknowledgments
Contents Preface to the Second Edition Preface Acknowledgments xi xiii xv 1. How Science Deals with Complex Problems 1 1.1 Introduction: Levels in Science... 2 1.2 What Are Molecules Made of?... 4 1.3
More informationSupporting Information for. with strong diradical character: insights from TDDFT. calculations.
Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 2018 Supporting Information for The double exciton state of conjugated chromophores
More informationSupporting Information
Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 2014 Supporting Information A direct Fe-O coordination at FePc/MoO x interface investigated
More informationElectronic Structure Models
Electronic Structure Models Hückel Model (1933) Basic Assumptions: (a) One orbital per atom contributes to the basis set; all orbitals "equal" (b) The relevant integrals involving the Hamiltonian are α
More informationChapter 3. Orbitals and Bonding
Chapter 3. Orbitals and Bonding What to master Assigning Electrons to Atomic Orbitals Constructing Bonding and Antibonding Molecular Orbitals with Simple MO Theory Understanding Sigma and Pi Bonds Identifying
More informationLecture 14 February 3, 2014 Rules for Chem. React. - Woodward-Hoffmann
Lecture 14 February 3, 2014 Rules for Chem. React. - Woodward-Hoffmann Nature of the Chemical Bond with applications to catalysis, materials science, nanotechnology, surface science, bioinorganic chemistry,
More informationAn Electron s Address: Orbital Diagrams and Electron Configuration
AP Chemistry Ms. Ye Name Date Block An Electron s Address: Orbital Diagrams and Electron Configuration Information: Energy Levels and Sublevels As you know, in his solar system model Bohr proposed that
More informationAn Electron s Address
Honors Chemistry Name Date Block An Electron s Address Information: Energy Levels and Sublevels As you know, in his solar system model Bohr proposed that electrons are located in energy levels. The current
More information5.80 Small-Molecule Spectroscopy and Dynamics
MIT OpenCourseWare http://ocw.mit.edu 5.80 Small-Molecule Spectroscopy and Dynamics Fall 2008 For information about citing these materials or our Terms of Use, visit: http://ocw.mit.edu/terms. 5.80 Lecture
More informationNumber 8 Spring 2018
Number 8 Spring 08 ROMANIAN MATHEMATICAL MAGAZINE Available online www.ssmrmh.ro Founding Editor DANIEL SITARU ISSN-L 50-0099 ROMANIAN MATHEMATICAL MAGAZINE PROBLEMS FOR JUNIORS JP.06. Let a, b, c > 0.
More information