乙酰胺-甲醇分子氢键团簇的理论研究  

Theoretical Investigation on the Acetamide-methanol Hydrogen-bonding Clusters

作　　者：刘鸿雁[1] 杨忠志[2] 

机构地区：[1]河北建材职业技术学院建筑材料系,河北秦皇岛066004 [2]辽宁师范大学化学化工学院,辽宁大连116029

出　　处：《河北师范大学学报（自然科学版）》2010年第3期318-321,共4页Journal of Hebei Normal University：Natural Science

基　　金：国家自然科学基金(20373021)

摘　　要：在MP2/6-31+G(d)水平上,对6种乙酰胺-甲醇分子氢键团簇构型进行几何全优化和振动频率计算,然后在MP2/6-311++G(2df,2p)水平上计算分子间相互作用能,并利用自然轨道理论探讨乙酰胺和甲醇相互作用的本质.通过自洽反应场理论中的Onsager溶剂模型,研究溶剂对乙酰胺-甲醇团簇几何构型、体系稳定性、电荷转移及偶极矩的影响.The geometry optimizations and vibration frequencies of six hydrogen-bonding clusters between acetamide and methanol have been calculated at the MP2/6-31＋G（d） level.Then the interaction energies of these complexes have been computed at the MP2/6-311＋＋G（2df,2p） level,and the nature of interaction of acetamide with methanol has been discussed by using natural bond orbital theory.The solvent effects on the system geometry,stability,charge transfer and dipole moment have been investigated by the Onsager model of self-consistent reaction field theory.

关 键 词：乙酰胺 甲醇 分子团簇 氢键 分子间相互作用 溶剂化效应 

分 类 号：O641.3[理学—物理化学]