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Comparative studies on the reactivity of molecules by atomic valences
Author(s) -
Jug Karl,
Buss Sabine
Publication year - 1985
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540060602
Subject(s) - valence (chemistry) , molecule , chemistry , reactivity (psychology) , computational chemistry , valence bond theory , gas phase , density functional theory , generalized valence bond , chemical physics , molecular orbital , organic chemistry , medicine , alternative medicine , pathology
SINDO1 calculations were performed to study the reactivity of molecules with a valence number derived from the density matrix. A comparison of valence numbers was made for selected examples of rotation barriers, substituted strained molecules, radical gas phase reactions, and acid‐base reactions. Relations between valence, geometry, and energy changes are discussed.