肌醇和水弱相互作用的理论研究  

Theoretical Study of Weak Interaction of Complexes of Inositol with Water

作　　者：赵燕[1] 杨艳[1] 孙海涛[1] 

机构地区：[1]曲阜师范大学化学科学学院,山东省曲阜市273165

出　　处：《曲阜师范大学学报（自然科学版）》2006年第2期98-102,共5页Journal of Qufu Normal University(Natural Science)

摘　　要：采用DFT方法,在6-31G,6-31G(d),6-31+G(d),6-31++G(d,p)基组水平上,对肌醇与水分子之间的相互作用进行了研究,找到7种稳定结构:一种单氢键结构、五种双氢键结构和一种三氢键结构.在此基础上计算了络合物在不同基组水平上的相互作用能,并对其进行了基集超位误差(BSSE)校正和零点振动能(ZPVE)校正.此外,采用Onsager溶液反应场模型,在6-31+G(d)基组水平上,对络合物的构型及相互作用能进行研究,发现溶剂化使络合物的结构及相互作用能发生了改变.Density functional theory and four basis set （ 6-31 G, 6-31G （d）, 6-31 ＋ G （d）, 6-31 ＋ ＋ G （d, p）） have been used to study the hydrogen bonding of the complexes of inositol with water. Seven reasonable geometries of the complexes are found, one with triple-hydrogen bond, five with double-hydrogen bond and one with single-hydrogen bond. The optimized geometric parameters and interaction energies of complexes at different levels are estimated. The BSSE corrected energies and zero-point vibrational energies （ZPVE） are reported. Moreover, the Onsager reaction field model is used to study the hydrogen bond of the complexes in water solvent at B3LYP/6-31＋G（d） level. The results indicate that the geometries and interaction energies of complexes in water solvent is different from those in gas phase.

关 键 词：肌醇 相互作用能 氢键 BSSE校正 

分 类 号：O641.121[理学—物理化学]