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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Van der Waals complexes of small molecules with benzenoid rings: Influence of multipole moments on their mutual orientation
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Van der Waals complexes of small molecules with benzenoid rings: Influence of multipole moments on their mutual orientation

机译：具有苯环的小分子的范德华复合物：多极矩对其相互取向的影响

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摘要

Intermolecular interaction between some small molecules (HF, H2O, NH3, and CH4) and certain benzenoid ring systems (benzene, hexafluorobenzene, and 1,3,5-trifluorobenzene) has been investigated in detail at MP2 level of theory using 6-311++G** basis set, and the results are corrected for basis set superposition error (BSSE). Vibrational frequencies were calculated for all the geometries at the same level of theory and basis sets to ensure that the geometries obtained correspond to true minima. In the complexes with benzene, which has a large negative quadrupole moment, the preferred geometry has the electropositive end of the small molecule (HF, H2O, and NH3) pointing toward the ring and the corresponding interaction energies are -3.24, -2.43, and -1.57 kcal/mol, respectively. For the complexes with hexafluorobenzene which has a large positive quadrupole moment, the most stable geometries are those in which the electropositive end of HF, H2O, and NH3 points away from the ring and the corresponding interaction energies are -1.59, -2.73, and -3.14 kcal/mol, respectively. Methane, which has neither a dipole nor a quadrupole moment, is weakly bound and is oriented differently in different systems. 1,3,5-Trifluorobenzene has a negligible quadrupole moment, and the complexes with small molecules are stabilized by cyclic hydrogen bonding. Although the point dipole-quadrupole and point quadrupole-quadrupole interactions present in these complexes account qualitatively for the preferred orientations, distributed multipole moments of the constituent atoms are found to give a quantitative description of the interaction in such complexes.
机译：已使用6-311 +在MP2的理论水平上详细研究了一些小分子（HF，H2O，NH3和CH4）与某些苯环系统（苯，六氟苯和1,3,5-三氟苯）之间的分子间相互作用+ G **基本集，并针对基本集叠加误差（BSSE）校正结果。在相同的理论和基础水平下，计算所有几何的振动频率，以确保获得的几何对应于真实的最小值。在具有较大负四极矩的苯配合物中，优选的几何结构是小分子（HF，H2O和NH3）的正电端指向环，并且相应的相互作用能为-3.24，-2.43和分别为-1.57 kcal / mol。对于正四极矩较大的六氟苯配合物，最稳定的几何结构是HF，H2O和NH3的正电端远离环，且相应的相互作用能为-1.59，-2.73和-分别为3.14kcal / mol。既不具有偶极矩也不具有四极矩的甲烷，其结合力弱且在不同系统中的取向不同。 1,3,5-三氟苯的四极矩可忽略不计，带有小分子的配合物通过环状氢键稳定。尽管这些络合物中存在的点偶极-四极和点四极-四极相互作用定性地解释了优选的取向，但发现组成原子的分布多极矩给出了这种络合物中相互作用的定量描述。

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