Potential barrier to CCl3 reorientations in the CCl3 CXClN=CClC6H4NO2-n compounds (X = H and Cl) |
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| Authors: | V. P. Feshin G. B. Soifer |
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| Affiliation: | (1) Institute of Technical Chemistry, Ural Division, Russian Academy of Sciences, ul. Lenina 13, Perm, 614600, Russia;(2) Perm State University, ul. Bukireva 15, Perm, 614600, Russia |
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| Abstract: | The factors hindering the reorientational motion of the CCl3 group in the isolated CCl3CXClN=CClC6H4NO2-p molecules with X = H and Cl were analyzed based on RHF/6-31G* calculations. Using the published 35Cl NQR data, the intramolecular and lattice contributions to the potential barrier of CCl3 reorientations were compared. The character and magnitude of the hindrances responsible for the barriers to reorientations in these compounds are discussed. |
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