Study of the hindered internal rotation in 3-chlorophenol
✍ Scribed by J.M. Herreros; A. Rodríguez-Franco; P.F. Gonzalez-Diaz
- Publisher
- Elsevier Science
- Year
- 1986
- Tongue
- English
- Weight
- 186 KB
- Volume
- 142
- Category
- Article
- ISSN
- 0022-2860
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📜 SIMILAR VOLUMES
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.
Selecrive line broadening of the ESR spectrum of u,adifIuoroethyi radial shows hindered internal rotation of tho methyl group, from which 3 barrier of 1.1 kul mole -' is obtained by !ineshape analysis.
Nuc& spin-laf!icereIaXation times TI for deuterons &d I9 F ngcfei in polycrystalline (ND&&F6 were mezsured by the puke metfiod at B MHz between'40 R and 300 i and betwkzn 4 K and 400 K, respectively. Cc~nelatian times and activation energies for the rea~ent~~j~n? motions of ND3 and C&F;-ions iiiere
In an effort to deduce the source of the.cttine internalrotation barrier, we have investigated the contributions of exchange energy and orthogonzlity: ti4io effects that are required by the Pauli principle. Fully ~tisymm~~~e~, ~partially antisymmctrizcd and non-anti;:?nmetrized optimized orbital pro