Density functional calculation of conformations and potentials of internal rotation in polychlorinated biphenyls |
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Authors: | O. V. Dorofeeva V. P. Novikov N. F. Moiseeva V. S. Yungman |
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Affiliation: | (1) Institute of Thermal Physics of Extreme States of United Institute of High Temperatures, Russian Academy of Sciences, Moscow;(2) Lomonosov Moscow State University, Russia |
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Abstract: | Full geometry optimization for all 209 isomers of polychlorinated biphenyls (PCBs) and calculations of internal rotation potentials for 154 isomers have been performed by density functional method B3LYP/6-31G(d, p). Conformations and internal rotation barriers in PCBs were proved to depend on a number of chlorine atoms in ortho-positions and, less, the presence of chlorine atoms in adjacent meta-positions. Subject to the number of chlorine atoms in ortho-and adjacent meta-positions, 209 PCB isomers were classified into 18 groups, within each of them molecules having very close conformations and potentials of internal rotation. It makes possible to evaluate with high accuracy the potential functions of the last 55 PCB molecules for which potential curve calculations have not been made. |
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Keywords: | polychlorinated biphenyls B3LYP density functional calculation conformation internal rotation |
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