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Comparative studies on the reactivity of molecules by atomic valences

✍ Scribed by Karl Jug; Sabine Buss

Publisher: John Wiley and Sons
Year: 1985
Tongue: English
Weight: 557 KB
Volume: 6
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540060602

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✦ Synopsis

SINDOl 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.

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