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运用量子化学密度泛函B3LYP方法,采用6-311++G(d,p)及aug-cc-pVDZ基组,通过CP校正的几何梯度优化对(CH2)2O和(CH2)2S与双卤分子XY(XY=Cl2,Br2,ClF,BrF,BrCl)形成的卤键复合物的几何构型、振动频率和相互作用能等进行了研究.利用电子密度拓扑分析理论方法对卤键复合物的拓扑性质进行了分析研究,探讨了该类分子间卤键的作用本质.结果表明,(CH2)2O和(CH2)2S与双卤分子间的卤键介于共价键与离子键之间,偏于静电作用成分为主.形成卤键后,双卤分子的键长增加,振动频率减小,原子积分性质发生改变.卤键键长的变化、键能的强弱、键鞍点处的电子密度值与双卤分子的电负性有关.
(CH 2) 2O and (CH 2) 2S and bishalide were optimized by using the B3LYP method of quantum chemistry density functionalization with 6-311 ++ G (d, p) and aug-cc- The geometry, vibrational frequency and interaction energies of the halogen-bond complexes formed by XY (Cl = Cl2, Br2, ClF, BrF and BrCl) have been studied.Using the theory of electron density topological analysis, The topological properties of (CH2) 2O and (CH2) 2S and the dihalogenomer are intervened between the covalent bond and the ionic bond, and the nature of the halogen bond is discussed. Partial to the electrostatic role of the composition.After the formation of halogen bond, the bond length of the dihalide molecules increases, the vibration frequency decreases, the atomic integral properties change.The change of the bond length of the halogen bond, bond energy strength, bond saddle point at the electron The density value is related to the electronegativity of the dihalide molecule.