SCF molecular orbital studies of internal rotation in the monofluorobenzaldehydes
β Scribed by Arunachalam Lakshmi; Stanley Walker; Bernard J. McClelland; James H. Calderwood
- Publisher
- Elsevier Science
- Year
- 1983
- Tongue
- English
- Weight
- 297 KB
- Volume
- 95
- Category
- Article
- ISSN
- 0022-2860
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A molecular orbital calculation in the CNDO/Z approximation has been used to determine the possiiIe forms of the transition state for the hindered rotation in formamide, and geometrical optimisation is shown to be important in the determination of the theoretical energy barrier.
Rcccived 17 f\pril 1984 \lolecular reorientation in the presence of internal rotation is investigated and an analytical espression for the spin-rotational rate of a nucleus attached to the internal rotor is obtained in terms of the internal angular-momentum correlation rime. -4 model of n symmetric-