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在MP2/6-311++G(d,p)水平上,对氯代乙炔HCCCl与卤代乙炔HCCR(R=Cl,Br)分子间所有可能存在的复合物进行了全自由度能量梯度优化,通过相同水平上的频率验证分析发现了3类稳定的分子间相互作用模式:卤键型(I)、π-卤键型(II)和π-氢键型(III).其中,π-氢键是最强的分子间相互作用模式.SAPT(Symmetry Adapted Perturbation Theory)能量分解结果表明:在构型I复合物的分子间的相互作用中,色散能占主导地位;在构型II复合物中,诱导作用是最重要的吸引作用;而在构型III复合物中,静电能和色散能大小相当,两者一起决定了复合物相互作用能的大小.
At MP2 / 6-311 ++ G (d, p) level, all degrees of freedom energy gradient optimization of all possible complexes between the chloroacetylene HCCCl and the haloacetylene HCCR (R = Cl, Br) , Three types of stable intermolecular interaction modes were found on the same level of frequency verification: Halogen bond (I), π-Halogen bond (II) and π-Hydrogen bond (III) Hydrogen bonding is the strongest intermolecular interaction mode. The energy decomposition results of Symmetry Adapted Perturbation Theory (SAPT) indicate that the dispersion energy dominates in the intermolecular interactions of the configuration I complexes. In the configuration II complex , The inducing effect is the most important attracting effect. In the configuration III complex, the electrostatic energy and the dispersion energy are equal, and the two together determine the size of the interaction energy of the complex.