Density functional calculation of conformations and potentials of internal rotation in polychlorinated biphenyls

Dorofeeva OV; Novikov VP; Moiseeva NF; Yungman VS

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Density functional calculation of conformations and potentials of internal rotation in polychlorinated biphenyls

机译：多氯联苯的构象和内旋势的密度泛函计算

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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.

机译：已通过密度泛函方法B3LYP / 6-31G（d，p）对多氯联苯（PCB）的所有209个异构体进行了完全几何优化，并计算了154个异构体的内部旋转势。事实证明，PCB中的构象和内部旋转壁垒取决于邻位的氯原子数，而较少取决于相邻间位的氯原子的存在。根据邻位和相邻间位氯原子的数量，将209种PCB异构体分为18组，每组中的分子均具有非常紧密的构象和内旋潜力。可以高精度地评估最后55个尚未进行电势曲线计算的PCB分子的电势函数。

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《Journal of structural chemistry》 |2005年第2期|共6页
作者
Dorofeeva OV; Novikov VP; Moiseeva NF; Yungman VS;
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正文语种 eng
中图分类结构化学;
关键词
polychlorinated biphenyls; B3LYP density functional calculation; conformation; internal rotation; GASEOUS STATE; PERDEUTERATED BIPHENYL; AB-INITIO; BARRIER; DERIVATIVES;

机译：多氯联苯;B3LYP密度泛函计算;构象;内旋;气相;全氘化联苯;AB-INITIO;BARRIER;衍生物;

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1. Density functional calculation of conformations and potentials of internal rotation in polychlorinated biphenyls [J] . Dorofeeva OV, Novikov VP, Moiseeva NF, Journal of structural chemistry . 2005,第2期

机译：多氯联苯的构象和内旋势的密度泛函计算
2. Structures, Potential Energy Curves, and Torsional Barrier Heights for Selected Polychlorinated Biphenyls: A Density Functional Theory Study [J] . Sundaram Arulmozhiraja, P. Christopher Selvin, Toshihiro Fujii The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2002,第9期

机译：选定的多氯联苯的结构，势能曲线和扭转势垒高度：密度泛函理论研究
3. Computational studies on biphenyl derivatives. Analysis of the conformational mobility, molecular electrostatic potential, and dipole moment of chlorinated biphenyl: searching for the rationalization of the selective toxicity of polychlorinated biphe [J] . Chana A, Concejero MA, de Frutos M, Chemical research in toxicology . 2002,第12期

机译：联苯衍生物的计算研究。氯化联苯的构象迁移率，分子静电势和偶极矩分析：寻找合理的多氯联苯选择性毒性
4. SUCCESS OF DENSITY FUNCTIONAL THEORY IN PREDICTING ENTHALPY CHANGES ASSOCIATED WITH TWO-ELECTRON REDUCTION OF POLYCHLORINATED BIPHENYLS [C] . LISA A. TOTTEN, XUEFENG LIU, DAVID J. BRAUN, Hazardous and Industrial Wastes . 2001

机译：密度泛函理论在预测与多氯联苯的两种电子还原相关的焓变中的成功
5. Raman and infrared spectra, conformational stability, barriers to internal rotation, ab initio calculations, and vibrational assignments of some halopropenes and substituted dimethyl ether molecules. [D] . Tang, Qun. 1993

机译：拉曼光谱和红外光谱，构象稳定性，内部旋转的障碍，从头算和某些卤代丙烯和取代的二甲醚分子的振动分配。
6. Density Functional Theory Study of Semiquinone Radical Anions of Polychlorinated Biphenyls in the Syn- and Anti-like Conformation [O] . Jyothirmai Ambati, Yang Song, Stephen E. Rankin, -1

机译：密度泛函理论研究了多氯联苯的半醌基团阴离子在同氯和抗样构象中的基础烯基
7. Density Functional Theory Study of Semiquinone Radical Anions of Polychlorinated Biphenyls in the Syn- and Anti-like Conformation [O] . Jyothirmai Ambati, Yang Song, Stephen E. Rankin, 2012

机译：密度泛函理论研究了多氯联苯的半醌基团阴离子在同氯和抗样构象中的基础烯基
8. Potential Energy Surfaces of Substituted Anilines: Conformational Energies, Deuteration Effects, Internal Rotation, and Torsional Motion. (Reannouncement with New Availability Information). [R] . Disselkamp, R., Im, H. S., Bernstein, E. R. 1992

机译：取代苯胺的势能面：构象能，氘化效应，内部旋转和扭转运动。（重新公布新的可用性信息）。

Density functional calculation of conformations and potentials of internal rotation in polychlorinated biphenyls

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