✦ LIBER ✦

The effect of geometrical optimization on the calculated indo potentials for internal rotation

✍ Scribed by J.C. Rayez; J.J. Dannenberg

Publisher: Elsevier Science
Year: 1976
Tongue: English
Weight: 432 KB
Volume: 41
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(76)85401-2

No coin nor oath required. For personal study only.

✦ Synopsis

A comparison of the calculated semi-empirical (INlXQ potentials for torsiond rotation about carbon-carbon bonds in butadiene, g&ox& biphenyl, 2,2'-difluorobiphenyl and benzaldehyde with and without consideration of extensive geometrical optimization indicates the importance of this consideration especitiy for the larger systems.

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