引用本文:
【打印本页】   【HTML】   【下载PDF全文】   View/Add Comment  【EndNote】   【RefMan】   【BibTex】
←前一篇|后一篇→ 过刊浏览    高级检索
本文已被:浏览 1200次   下载 1229 本文二维码信息
码上扫一扫!
分享到: 微信 更多
Ab initio Study of the Hydrogen-bonded Clusters of N-methylformamide-water
Mu Xiaolan,Jin Yanling,Wang Xiuyan*,Lou Nanquan
Author NameAffiliationE-mail
Mu Xiaolan State Key Laboratory of Molecular Reaction DynamicsDalian Institute of Chemical PhysicsChinese Academy of ScienceDalian 116023  
Jin Yanling State Key Laboratory of Molecular Reaction DynamicsDalian Institute of Chemical PhysicsChinese Academy of ScienceDalian 116023  
Wang Xiuyan* State Key Laboratory of Molecular Reaction DynamicsDalian Institute of Chemical PhysicsChinese Academy of ScienceDalian 116023 wangxy@dicp.ac.cn 
Lou Nanquan State Key Laboratory of Molecular Reaction DynamicsDalian Institute of Chemical PhysicsChinese Academy of ScienceDalian 116023  
Abstract:
The N-methylformamide(NMF)-water clusters were studied by ab inito calculations at MP2/6-31+G** and MP2 / 6-311 ++ G(d,p)levels. The equilibrium geometries and the dissociation channels and dissociation energies of both neutral and ionic NMF-H2O clusters are presented. For N-methylformamide,cis-form has lower energy than trans-form. In NMFH+,the proton prefers to link with the O atom of N-methylformamide. The results show that both cis- and trans- form of NMF can form a linear hydrogen bond with water. Although the energy of trans-NMF is higher than cis-NMF,trans-form exits more stably because it can form a double hydrogen bond with water. After the ionization of the NMF-H2O cluster,both the cis- and the trans-form will produce protonated products.
Key words:  NMF-water clusters,ab inito calculations,Proton transfer
FundProject:
N-甲替甲酰胺-水的氢键团簇的从头计算研究
牟晓兰,金艳玲,王秀岩*,楼南泉
摘要:
利用从头计算方法在MP2/6-31+G**和MP2/6-311++G(d,p)水平上对N-甲替甲酰胺(NMF)-水氢键团簇进行了研究. 计算给出了所有中性和离子化NMF-H2O团簇的优化结构、解离通道以及解离能. 对于N-甲替甲酰胺,顺式结构比反式结构具有更低的能量. 对于质子化的NMF,质子倾向于连接在甲替甲酰胺的氧原子上. 计算结果表明,NMF的顺式和反式构型都可以与水分子形成线型的氢键结构. 尽管NMF反式结构比顺式结构能量高,但由于反式结构能与水分子形成双氢键,因此能更稳定的存在. N-甲替甲酰胺
关键词:  N-甲替甲酰胺-水团簇  从头计算研究  质子转移
DOI:10.1088/1674-0068/17/3/241-248
分类号: