Structure and Internal Rotation of Molecules in Chlorodifluoroacetic Acid |
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| Authors: | V. P. Feshin I. V. Zolotarev G. B. Soifer |
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| Affiliation: | (1) Institute of Technical Chemistry, Ural Branch, Russian Academy of Sciences, Perm, Russia;(2) Perm State University, Russia |
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| Abstract: | ![]()
The potential energy profile of an isolated CF2ClCOOH molecule with a CF2Cl group rotating around the C–C bond was determined by the Hartree–Fock method using the 6-31G(d) basis set. Barriers to internal rotation were estimated for this molecule; its geometrical parameters were found for the equilibrium and transition states that are due to the torsion potential with unequal wells. Crystal effect on CF2Cl reorientations in solid chlorodifluoroacetic acid has been evaluated. |
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| Keywords: | chlorodifluoroacetic acid ab initio quantum-chemical calculations molecular structure potential curve of internal rotation |
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