环丙烷与卤化氢相互作用本质的理论研究

A Quantum Chemical Study on Interaction between Cyclopropane and HX(X=F,Cl,Br,I)

在MP2/Sadlej pVTZ水平对环丙烷(C3H6)与卤化氢(HX,X=F,Cl,Br,I)分子的1∶1复合物进行几何结构优化,最稳定结构为HX分子几乎与环丙烷的碳环位于同一平面,且其氢原子指向环丙烷的一个碳碳弯键的中点。此外,渐近修正对称匹配微扰理论(DFT-SAPT)能量分解结果说明静电、诱导和色散力对描述此类弯键复合物都很重要,从HF到HI,静电能占总吸引作用能的百分比逐渐减少,色散能占总吸引作用能的百分比逐渐增加。

Ab initio results are reported for the cyclopropane…HX （X = F, Cl, Br, I） complexes at MP2/Sadlej pVTZ level. In the global minimum of cyclopropane...HX, the hydrogen of the HX is facing the midpoint of one carbon-carbon bent bond, and the HX is almost in the plane of the ring of cyclopropane. The symmetry adapted perturbation theory employing density functional theory （DFT-SAPT） was carried out to decompose the binding energy of these complexes into individual interaction energy components, electrostatic, inductive and dispersive energies are all important in the description of the interaction. From HF to HI, the contribution of electrostatic energies decreases and the dispersion energy increases.