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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Structures, Potential Energy Curves, and Torsional Barrier Heights for Selected Polychlorinated Biphenyls: A Density Functional Theory Study
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Structures, Potential Energy Curves, and Torsional Barrier Heights for Selected Polychlorinated Biphenyls: A Density Functional Theory Study

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

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摘要

Density functional theory studies were performed to obtain the structures, rotational barriers, and potential energy curves of six selected polychlorinated biphenyls (PCBs): 3,3',4,4'- and 2,2',5,5'-tetrachlorobiphenyl; 3,3',4,4'5-, 2,2',4,5,5'-, and 2,3',4,4',5-pentachlorobiphenyl; and 3,3'4,4',5,5'-hexachlorobiphenyl. Becke's three-parameter hybrid density functional, B3LYP, combined with 6-31G(d), 6-311G(d,p), and 6-311 + G(2d,2p) basis sets was utilized for this purpose. For the selected PCBs, we present optimized geometries at the B3LYP/6-311 + G(2d,2p) level of theory; torsional barrier at 0° and 90° at the B3LYP/6-31G(d), B3LYP/6-311G(d,p), and B3LYP/6-311 + G(2d,2p) levels of theory; and potential energy curves (relative energy vs torsional angle) at the B3LYP/6-31G(d,p) level of theory. The geometries, torsional barriers, and potential energy curves of the non-ortho-chlorinated PCBs mimickedthose of their parent biphenyl, whereas the remaining selected PCBs showed different behaviors. The syn-like structures of the 2,2'5,5'- and 2,2',4,5,5'-PCBs were of particular interest. However, the energy difference between the near-syn-like and near-antilike structures was very small. Both of these PCBs have large barriers near planarity.
机译：进行了密度泛函理论研究，获得了六种选定的多氯联苯（PCB）的结构，旋转势垒和势能曲线：3,3'，4,4'-和2,2'，5,5'-四氯联苯; 3,3'，4,4'5-，2,2'，4,5,5'-和2,3'，4,4'，5-五氯联苯;和3,3'4,4'，5,5'-六氯联苯。为此，使用了Becke的三参数混合密度函数B3LYP（与6-31G（d），6-311G（d，p）和6-311 + G（2d，2p）基组组合）。对于选定的PCB，我们在B3LYP / 6-311 + G（2d，2p）理论水平上展示了优化的几何形状; B3LYP / 6-31G（d），B3LYP / 6-311G（d，p）和B3LYP / 6-311 + G（2d，2p）的理论水平在0°和90°处的扭转势垒;和B3LYP / 6-31G（d，p）理论水平的势能曲线（相对能量与扭转角）。非邻氯多氯联苯的几何形状，扭转势垒和势能曲线模仿了其母体联苯的那些，而其余选定的多氯联苯则表现出不同的行为。 2,2'5,5'-和2,2'，4,5,5'-PCB的syn-like结构特别令人关注。但是，近似syn-like结构和近似anti-antilike结构之间的能量差很小。这两个PCB在平面度附近都具有较大的势垒。

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