Journal ArticleDOI
The 1,2 hydrogen shift: a common vehicle for the disappearance of evanescent molecular species
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TLDR
In this paper, the 1.2 hydrogen shift in carbenes, nitrenes, and vinylidenes was studied and the key role of this isomerization in these unstable intermediates in organic reactions was elucidated.Abstract:
Studies of the 1,2 hydrogen shift in carbenes, nitrenes, and vinylidenes are reviewed. The key role of this isomerization in these unstable intermediates in organic reactions is elucidated. Isomerization possibilities of the as yet unidentified H/sub 2/CN/sup +/ in the formation of HCN and HNC in interstellar space is discussed. The photodissociation of formaldehyde is explained on the basis of an unstable intermediate, hydroxycarbene. 94 references are cited. (BLM)read more
Citations
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The isomers of silacyclopropane
TL;DR: Geometries, relative energies, and electron density distributions in silacyclopropane and five of its isomers were investigated using ab initio methods in this article, where VinyIsilane was found to be the most stable isomer, and methyl substitution was preferred at the silicon end of both silaethylene and methyl silylene.
Journal ArticleDOI
Extended Hartree-Fock (EHF) theory in chemical reactions
TL;DR: In this article, the roles of orbital, spin and permutation symmetries in the extended Hartree-Fock (EHF) wavefunction are investigated in relation to the applications of group theory to chemical reactions.
Journal ArticleDOI
Hydrogen Migration in Transition Metal Alkyne and Related Complexes
Jerome Silvestre,Roald Hoffmann +1 more
TL;DR: In this paper, the electronic and structural characteristics of the reaction interconverting a 1-alkyne complex into a vinylidene via a 1 2 hydrogen shift are examined in a mononuclear system, initial slippage of the alkyne to an q' geometry is indicated.
Journal ArticleDOI
Extended Hartree-Fock (EHF) theory of chemical reactions: III. Projected Mller-Plesset (PMP) perturbation wavefunctions for transition structures of organic reactions
Book ChapterDOI
Electron Correlation in Molecules
TL;DR: The Hartree-Fock (HF) method accounts for about 99.5% of the total nonrelativistic energy of a molecule since the remaining energy, the correlation energy, is comparable in magnitude to energies of chemical bonds.
References
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The formation and depletion of molecules in dense interstellar clouds
Eric Herbst,William Klemperer +1 more
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Electron correlation theories and their application to the study of simple reaction potential surfaces
TL;DR: In this article, an implementation of the coupled cluster theory with double substitutions (CCD) was described, and the authors applied this method and closely related fourth-order perturbation methods to some simple molecules and reaction potential surfaces.
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Raman scattering of circularly polarized light by optically active molecules
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