Structure of the CCl3CCl=NCH2C6H5 molecule and reorientations of its CCl3 group, according to ab initio calculations |
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Authors: | G. B. Soifer V. P. Feshin |
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Affiliation: | (1) Perm State University, ul. Bukireva 15, Perm, 614990, Russia;(2) Institute of Technical Chemistry, Ural Division, Russian Academy of Sciences, Perm, Russia |
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Abstract: | The optimal geometry of the isolated CCl3CCl=NCH2C6H5 molecule and the intramolecular barrier to reorientations of its trichloromethyl group are calculated by the RHF/6-31G* and B3LYP/6-31G* methods. The barrier found (14.1 kJ mol?1) is compared to that determined previously by 35Cl NQR for a crystal of this compound, which allows estimation of the contribution of intermolecular interactions to braking of this motion of the CCl3 group. The structural features of the molecule of this compound are consistently manifested in quantum-chemical calculations and NQR spectra. |
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