Results 151 to 160 of about 2,066,464 (240)

Remarkable enhancement of photo-allylation of aromatic carbonyl compounds with a hypervalent allylsilicon reagent by donor molecules

ChemInform, 2006
AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
Yutaka Nishigaichi, Akira Suzuki, Akio Takuwa   +2 more
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ChemInform Abstract: EFFECTIVELY HYPERVALENT MOLECULES. 2. LITHIUM CARBIDE (CLI5), LITHIUM CARBIDE E (CLI6), AND THE RELATED EFFECTIVELY HYPERVALENT FIRST ROW MOLECULES, CLI5‐NHN AND CLI6‐NHN

Chemischer Informationsdienst, 1983
AbstractWährend "CHs" und "CHg" nur als schwache Komplexe zwischen Methan und H‐Atomen existieren, wird für die Li‐Verbindungen (I) und (II) nach ab initio‐Berechnungen mit dem 3‐2lG Basis‐ Set und bei voller geometrischer Optimierung hoher Stabilibät gegen alle möglichen Dissoziationsreaktionen vorausgesagt.
Paul v. R. Schleyer, E.‐U. WUERTHWEIN, Ethel Kaufman, Timothy Clark, John A. Pople   +4 more
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Electron pairing and chemical bonds: Bonding in hypervalent molecules from analysis of Fermi holes

Journal of Computational Chemistry, 1999
Bonding in the hypervalent molecules SF4 , BrF5 , PF5 , and SF6 was studied using multicenter bond order indices and examination of the eigenvalues and the eigenvectors of the Fermi holes of the constituent atoms. Diagonalization of the Fermi holes provided quantitative validation of Musher's categorization of hypervalency with SF4 and BrF5 ...
Robert, Ponec, Anthony J, Duben
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On the important role played by polarization functions in calculations involving hypervalent molecules

Chemical Physics Letters, 2000
Abstract It is shown that special care must be taken to choose a basis set with an appropriate number of polarization functions when studying processes involving several hypervalent molecules, each with some particular atom exhibiting different Lewis structures.
J. Sordo
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Bonding in ClF_n (n = 1−7) Molecules: Further Insight into the Electronic Structure of Hypervalent Molecules and Recoupled Pair Bonds

The Journal of Physical Chemistry A, 2009
As a result of new studies into the nature of hypervalent molecules, we identified a new type of bond called a recoupled pair bond. Hypervalency or hypercoordination was shown to arise by decoupling a pair of valence electrons, each of which becomes available to participate in a new bond.
Lina Chen, David E. Woon, Thom H. Dunning   +2 more
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Semi-empirical atomic charges and dipole moments in hypervalent sulfonamide molecules: descriptors in QSAR studies

Journal of Molecular Structure: THEOCHEM, 1998
The Mulliken and ESP-based atomic charges and dipole moments have been calculated for a group of substituted methanesulfonamides by several ab initio and semi-empirical methods, in order to find the most reliable semi-empirical method of calculating these quantities in hypervalent molecules.
Brian W. Clare, Claudiu T. Supuran
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Intermolecular interactions between hypervalent molecules: Ph2IX and XF3 (X=Cl, Br, I) dimers

New Journal of Chemistry, 1998
The intermolecular bonding in dimers of the T-shaped hypervalent title compounds is analyzed using a combination of density functional calculations and qualitative arguments. Fragment molecular orbital interaction diagrams lead us to the conclusion that the bonding in these species can be understood using the language of donor-acceptor interactions ...
Gregory A. Landrum, Norman Goldberg, Roald Hoffmann, Ruslan M. Minyaev   +3 more
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A Simple Qualitative Molecular-Orbital/Valence-Bond Description of the Bonding in Main Group "Hypervalent" Molecules

Journal of Chemical Education, 1998
A multicenter valence-bond/molecular-orbital bonding scheme for main group "hypervalent" molecules is proposed which extends the 3-center-4-electron (3c-4e) bonding model of Rundle and Pimentel to include 4c-6e, 5c-8e, and 6c-10e bonds. This model allows the determination of bond orders and a rationalisation of bond distances.
Owen J. Curnow
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<i>d</i> Orbitals in Hypervalent Molecules

University Chemistry, 2016
Tian-Yang CHEN, Ru-Ben FAN, Xiangyu Chen, Zhi‐Hao Cui   +3 more
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Domain-averaged Fermi holes - a new means of visualization of chemical bonds. Bonding in hypervalent molecules

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), 2001
The nature of bonding in several hypervalent molecules was analyzed at the ab initio SCF level using the recently proposed methodology based on the analysis of domain-averaged Fermi holes. The results of the analysis demonstrate that, for sufficiently flexible basis sets, the expansion of the valence shell does indeed take place for second row central ...
Robert Ponec, Jana Roithová
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