关键词: 二聚体, 酰亚胺, 相互作用, 拓扑, 构型, 氢键, 从头计算法

MP2/6-311 + + G* * were applied to discussing the effects of the counterpoise-corrected gradient procedure on the interaction energies and the geometries of dimers constituted by the two isomers of hydroxydiimide. Hydrogen bonds (HB) could be characterized by five topological parameters: charge density in HB, its Laplacian, atomic populations and atomic volumes as well as atomic energies of hydrogen atom in HB evaluated by AIM ( atoms in molecules). Linear correlations of the interaction energies of the dimmers with the charge densities in the HBs and with the proton donor X-H bond lengths were discussed in various conformations of the HB systems studied here. The results indicated that the linear correlation was limited and would be affected by the conformations of the complexes and the constituting monomers.

Key words: DIMER, IMIDE, INTERACTIONS, TOPOLOGY, CONFIGURATION, HYDROGEN BONDS, AB INITIO CALCULATION