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Comparative studies on the reactivity of molecules by atomic valences (1985)

Jug, Karl ; Buss, Sabine

New York, NY [u.a.] : Wiley-Blackwell

Journal of Computational Chemistry 6 (1985), S. 507-513

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Details

ISSN: 0192-8651

Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology , Computer Science

Notes: 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.

Additional Material: 1 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/jcc.540060602

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