Molecular and Electronic Structure of C5H5N−SO3:  Correlation of Ground State Physical Properties with Orbital Energy Gaps in Partially Bound Lewis Acid−Base Complexes

2001 ◽  
Vol 105 (22) ◽  
pp. 5498-5506 ◽  
Author(s):  
S. W. Hunt ◽  
K. R. Leopold
Keyword(s):  
Electronic Structure ◽  
Physical Properties ◽  
Lewis Acid ◽  
Ground State ◽  
Orbital Energy ◽  
Acid Base ◽  
Energy Gaps ◽  
Molecular And Electronic Structure

Orbital-based Descriptions of Electron Configurations, Ionization, Excitation, and Bonding

2020 ◽  
pp. 188-216
Author(s):  
Jochen Autschbach
Keyword(s):  
Molecular Orbital ◽  
Ground State ◽  
Orbital Energy ◽  
Chemical Bonds ◽  
Theory Construction ◽  
Electronic Excitations ◽  
Energy Gaps ◽  
Koopmans Theorem ◽  
Total Energies ◽  
Ground State Electron

This chapter deals with quantitative aspects of molecular orbital (MO) theory: Construction of an orbital diagram, bonding and antibonding overlap, Koopmans’ theorem, orbital energies versus total energies, an explanation of the unintuitive ground state electron configurations seen for some neutral transition metals, and a discussion of orbital energy gaps versus electronic excitations and other observable energy gaps. Localized MOs show the chemical bonds expected from the Lewis structure more readily than the canonical orbitals obtained from solving the SCF equations. It is shown that the delocalization of localized, not the canonical, MOs shows whether a system is delocalized. Algorithms by which to obtain localized MOs are sketched.

Molecular and electronic structure of ozone and thiozone from LCAO local density calculations

1985 ◽  
Vol 63 (7) ◽  
pp. 1982-1987 ◽  
Author(s):  
Mario Morin ◽  
Aniko E. Foti ◽  
Dennis R. Salahub
Keyword(s):  
Electronic Structure ◽  
Ground State ◽  
Local Minimum ◽  
Local Density ◽  
Molecular And Electronic Structure ◽  
Ground State Geometry ◽  
Good Agreement

LCAO local density calculations for ozone yield a ground state geometry in good agreement with experiment (R = 1.27 Å vs. 1.278 Å (exp.), θ = 117.5° vs. 116.8° (exp.)). A second local minimum is found about 45 kcal/mol higher for a cyclic geometry (R = 1.44 Å, θ = 60°). For S3 the calculations predict a bent ground state (R = 2.00 Å, θ = 116°) with the cyclic geometry (R = 2.125 Å, θ = 58°) about 15 kcal/mol higher.

scholarly journals Synthesis, molecular and electronic structure of an incomplete cuboidal Re3S4 cluster with an unusual quadruplet ground state

2012 ◽  
Vol 48 (21) ◽  
pp. 2713 ◽  
Author(s):  
Pavel A. Petrov ◽  
Alexander V. Virovets ◽  
Artem S. Bogomyakov ◽  
Rosa Llusar ◽  
Carlos J. Gómez-García ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Ground State ◽  
Molecular And Electronic Structure

scholarly journals First-principles study on phase stability and physical properties of B-site ordered Nd2FeCrO6 double perovskite

2021 ◽  
Author(s):  
Md. Didarul Islam Bhuyan ◽  
Rana Hossain ◽  
Ferdous Ara ◽  
Mohammed Abdul Basith
Keyword(s):  
Electronic Structure ◽  
Physical Properties ◽  
Structural Stability ◽  
Phase Stability ◽  
Ground State ◽  
First Principles ◽  
Magnetic Behavior ◽  
Double Perovskite ◽  
First Principles Study

Here, the first-principles predictions on the structural stability, magnetic behavior and electronic structure of B-site ordered double perovskite Nd$_2$CrFeO$_6$ have been reported. Initially, the ground state of the parent single...

scholarly journals Pro-aromatic bisphenaleno-thieno[3,2-b]thiophene versus anti-aromatic bisindeno-thieno[3,2-b]thiophene: different ground-state properties and applications in field-effect transistors

2015 ◽  
Vol 51 (67) ◽  
pp. 13178-13180 ◽  
Author(s):  
Xueliang Shi ◽  
Sangsu Lee ◽  
Minjung Son ◽  
Bin Zheng ◽  
Jingjing Chang ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Physical Properties ◽  
Ground State ◽  
Field Effect ◽  
Field Effect Transistors ◽  
Aromatic Molecule ◽  
Ground State Properties

A pro-aromatic molecule BPT-TIPS displayed different ground-state electronic structure and physical properties from its anti-aromatic counterpart S2-TIPS.

scholarly journals N-Heterocyclic carbene adducts to [Cp′FeI]2: synthesis and molecular and electronic structure

2016 ◽  
Vol 3 (2) ◽  
pp. 250-262 ◽  
Author(s):  
Matthias Reiners ◽  
Dirk Baabe ◽  
Kristoffer Harms ◽  
Miyuki Maekawa ◽  
Constantin G. Daniliuc ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Mössbauer Spectroscopy ◽  
Ground State ◽  
Mossbauer Spectroscopy ◽  
Zero Field ◽  
Spin Lattice ◽  
Mößbauer Spectroscopy ◽  
Molecular And Electronic Structure ◽  
Large Spin

Adducts [Cp′FeI(NHC)] exhibit a highly anisotropic magnetic Ms = ±2 ground state resulting in unusual large spin–lattice (Orbach) relaxation barriers observed by zero-field 57Fe Mössbauer spectroscopy.

Indenofluorene congeners: Biradicaloids and beyond

2014 ◽  
Vol 86 (4) ◽  
pp. 517-528 ◽  
Author(s):  
Akihiro Shimizu ◽  
Shunpei Nobusue ◽  
Hirokazu Miyoshi ◽  
Yoshito Tobe
Keyword(s):  
Physical Properties ◽  
Ground State ◽  
Three Dimensional ◽  
Molecular Structures ◽  
Triplet Energy ◽  
Lumo Energy ◽  
Energy Gaps ◽  
Electronic Configurations ◽  
Homo Lumo

Abstract Singlet biradicaloids are certainly one of the most frequently discussed topics at ISNA-15. In this review our own work on the synthesis, molecular structures, and physical properties relevant to biradical character of indenofluorene isomers are described. These include indeno[2,1-a]fluorene with an o-quinodimethane substructure, benz[c]indeno[2,1-a]fluorene which is the first 2,3-naphthoquinodimethane derivative isolated, and indeno[2,1-b]fluorene with an m-quinodimethane (m-xylylene) subunit. The observed physical properties are explained in terms of the theoretically derived biradical factors (y), HOMO-LUMO energy gaps, and singlet-triplet energy gaps in the ground state electronic configurations. In addition, we discuss here two perspectives in the biradicaloid chemistry, (i) two- and three-dimensional indenofluorene congeners arranged in a macrocyclic form and (ii) macrocyclic indenofluorenes having multiple radical characters.

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