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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Ab initio study of the interaction of CHX3 (X = H, F, Cl, or Br) with benzene and hexafluorobenzene
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Ab initio study of the interaction of CHX3 (X = H, F, Cl, or Br) with benzene and hexafluorobenzene

机译：从头开始研究CHX3（X = H，F，Cl或Br）与苯和六氟苯的相互作用

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摘要

In this paper, the results of a study of the interaction of methane, fluoroform, chloroform, and bromoform with benzene and hexafluorobenzene are presented. The benzene complexes were studied at the MP2/6-31G(d) and MP2/6-311++G(2d,p) levels, and the hexafluorobenzene complexes were only studied at the MP2/6-31G(d) level. The optimized geometries, stabilization energies, potential energy surfaces, harmonic frequencies, and vibrational intensities are reported. A net attraction is predicted for all four benzene complexes, whereas for the CHX3 center dot C6F6 complexes, it was found that MP2/6-31G(d) predicts a net attraction for the CH4, CHCl3, and CHBr3 complexes and does not predict a stable complex for CHF3 center dot C6F6. The three complexes with net attractions all have blue-shifts of the CHX3 CH stretching wavenumber and a slight contraction (0.001-0.003 angstrom) of the CH bond in CHX3. The MP2/6-31G(d) level predicts that the intensity of the CHX3 CH stretch will vary widely. For CH4 center dot C6H6 and CHF3 center dot C6H6, it is predicted that the intensity will be smaller for the complexes than the free molecules, whereas for the other complexes, anywhere from a 30% increase to an increase of 87 times is predicted. The atoms in molecules analysis showed that only three of the eight criteria for normal hydrogen bonding are satisfied for all eight complexes studied. Criterion 3 (value of the Laplacian at the bond critical point) is not satisfied for any of the eight complexes.
机译：本文介绍了甲烷，氟仿，氯仿和溴仿与苯和六氟苯相互作用的研究结果。在MP2 / 6-31G（d）和MP2 / 6-311 ++ G（2d，p）浓度下研究了苯配合物，仅在MP2 / 6-31G（d）浓度下研究了六氟苯配合物。报告了优化的几何形状，稳定能，势能表面，谐波频率和振动强度。预测所有四个苯配合物的净吸引力，而对于CHX3中心点C6F6配合物，发现MP2 / 6-31G（d）预测CH​​4，CHCl3和CHBr3配合物的净吸引力，而不能预测CHF3中心点C6F6的稳定络合物。具有净引力的三个复合物都具有CHX3 CH拉伸波数的蓝移和CHX3中CH键的轻微收缩（0.001-0.003埃）。 MP2 / 6-31G（d）水平预测CHX3 CH延伸的强度会发生很大变化。对于CH4中心点C6H6和CHF3中心点C6H6，据预测，配合物的强度将比自由分子小，而对于其他配合物，则预测会增加30％至增加87倍。分子中的原子分析表明，所研究的所有八种络合物均满足正常氢键的八项标准中的三项。八个复合物中的任何一个都不满足标准3（在键临界点处的Laplacian值）。

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