期刊信息
- 刊名： 河北师范大学学报（自然科学版）Journal of Hebei Normal University (Natural Science)
- 主办： 河北师范大学
- ISSN： 1000-5854
- CN： 13-1061/N
- 中国科技核心期刊
- 中国期刊方阵入选期刊
- 中国高校优秀科技期刊
- 华北优秀期刊
- 河北省优秀科技期刊
Theoretical Investigation on the Acetamide
摘要/Abstract
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 geomet ry optimizations and vibration f requencies of six hydrogenbonding clusters between acetamide and methanol have been calculated at the MP2/6231+G(d)level.Then the interaction energies of these complexes have been computed at the MP2/62311++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 systemgeomet ry,stability,charge transfer and dipole moment have been investigated by the Onsager model of self consistent reaction field theory.