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Internal rotation in low-barrier, heavy-top molecules: Benzotrifluoride

✍ Scribed by Teruhiko Ogata; A.P. Cox

Publisher: Elsevier Science
Year: 1976
Tongue: English
Weight: 390 KB
Volume: 61
Category: Article
ISSN: 0022-2852
DOI: 10.1016/0022-2852(76)90248-4

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The barrier to internal rotation for the 0" angle (using Olson and Flory's notation) in the ngar-phosphate-mgar complex, CloH IgOaP, has been obtained from ab initio computations. The barrier height at 0" = 60" is 4.5 kcalimole, a: 0" = 180" is 3.3 k&/mole and at 9" = 310" is 7.5 kcal/mole. The corr