氮卤族氢化物分子间相互作用的理论研究

Theoretical Investigation of Intermolecular Interaction between Halogen Hydride and Nitrogenous Hydride

在MP2水平用aug-cc-p VTZ基组对氮族氢化物和卤族氢化物的分子间相互作用的几何构型、相互作用能和协同作用进行了量子化学计算。计算结果表明:除了三体化合物HX…HX…As H3(X=Br,Cl)和As H3…HF…As H3外,其它氮卤族氢化物的二体和三体之间的相互作用都是氢键作用。所有的三体稳定结构均显示出协同性。H3Y(Y=As,N,P)和HX(X=Br,Cl,F)三体结构的稳定性取决于氮卤族原子本身的性质及其与氢原子相互作用键的协同性。

Quantum chemical calculations at the MP2 level with the aug-cc-p VTZ basis set were used to investigate the intermolecular interaction between halogen hydrides and nitrogenous hydrides. Molecular geometries,interaction energies and cooperative energies of dyads and triads were studied at the MP2 / aug- cc- p VTZ computational level. All dimers and trimers were connected via hydrogen bonds in dimers and trimers except in HX…As H3…HX（ X=Br,Cl） and As H3…HF…As H3. All studied trimers showed cooperativity. The stability of the trimers between H3Y（ Y = As,N,P）and HX（ X = Br,Cl,F） depended on the characteristics of atoms of X and Y and the cooperativity of different hydrogen bonds.