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Ab initio Study of the Catalytic Effect of Solvent Molecule in Intramolecular Hydrogen Transfer in Formamide and Its Derivatives
Jin Yanling,Mu Xiaolan,Zhang bailin,Wang Xiuyan
Author NameAffiliationE-mail
Jin Yanling Department ofChemistry, LiaoningNormal University, Dalian 116029 State KeyLaboratory ofMolecular Reaction Dynamics, Dalian Institute ofChemical Physics, Chinese Academy ofSciences, Dalian 116023  
Mu Xiaolan State KeyLaboratory ofMolecular Reaction Dynamics, Dalian Institute ofChemical Physics, Chinese Academy ofSciences, Dalian 116023  
Zhang bailin State KeyLaboratory ofMolecular Reaction Dynamics, Dalian Institute ofChemical Physics, Chinese Academy ofSciences, Dalian 116023  
Wang Xiuyan State KeyLaboratory ofMolecular Reaction Dynamics, Dalian Institute ofChemical Physics, Chinese Academy ofSciences, Dalian 116023 wangxxy@dicp.ac.cn 
Abstract:
The intramolecular hydrogen transfer of formamide and its derivatives in the presence of water, ammonia, methanol and hydrogen fluoridewas studied by the hybrid functional method (B3LYP) in conjunctionwith 6-311++G** basis set, and the progress of proton transfer in the presence ofwater, ammonia, methanol and hydrogen fluoridewas focused. The energy barriers for formamide formamidic acid isomerizationwere reduced when itwas catalyzed with a solventmolecules (water, ammonia, methanol or hydrogen fluoride). The catalytic effect of different solvent molecules to formamide, N-methyl formamide andN,N-methyl formamidewas different. Amongthe fourmolecules, the catalytic effect of hydrogen fluoride was most effective.
Key words:  Formamide, Catalytic effect, Hydrogen transfer
FundProject:
溶剂分子对甲酰胺及其衍生物分子内氢转移催化作用的研究
金艳玲,牟晓兰,张柏林,王秀岩*
摘要:
在B3LYP/6-311+ +G* * 水平下,通过计算所形成二元团簇的能量来研究水、氨、甲醇、氟化氢等溶剂分子对甲酰胺及其衍生物分子内氢原子转移的催化作用.简单描绘了在有水、氨、甲醇和氟化氢等溶剂分子存在时,甲酰胺及其衍生物分子内氢原子转移的过程.结果表明,当有水、氨、甲醇、氟化氢等溶剂分子存在时,从甲酰胺甲酰胺酸转变的能垒会降低.而且不同的溶剂分子对甲酰胺(FA)、 N-甲基甲酰胺(MF)和N,N-二甲基甲酰胺(DMF)的催化能力各不相同.在这四种溶剂分子中,氟化氢的催化作用最强.
关键词:  甲酰胺  催化作用  氢转移
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