| N,N-二甲基乙酰胺的氢键效应 |
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| 引用本文： | 康海涛,李权,赵可清. N,N-二甲基乙酰胺的氢键效应[J]. 四川师范大学学报(自然科学版), 2011, 34(5): 701-705. DOI: 10.3969/j.issn.1001-8395.2011.05.021 |
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| 作者姓名： | 康海涛 李权 赵可清 |
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| 作者单位： | “先进功能材料”四川省高校重点实验室,四川成都610066;四川师范大学化学与材料科学学院,四川成都610066 |
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| 基金项目： | 国家自然科学基金(50811140156);四川省教育厅自然科学重点基金(07ZA093)资助项目;四川师范大学科研创新团队基金(025156) |
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| 摘 要： | 采用密度泛函理论在B3LYP/6-31++G(d,p)水平上对水、甲醇、苯胺、氯仿与N,N-二甲基乙酰胺分子形成的1∶1气相氢键复合物进行计算研究.结果表明,4种物质与N,N-二甲基乙酰胺形成的复合物存在氢键,表现为羰基氧原子的孤对电子与H-X(X=O,N,C)反键轨道的相互作用.氢键的形成使C=O和H-X的伸缩振动频...
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| 关 键 词： | N,N-二甲基乙酰胺 氢键 密度泛函理论 |
Hydrogen Bonding Effects on Molecular of N,N-dimethylacetamide |
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| KANG Hai-tao,LI Quan,ZHAO Ke-qing. Hydrogen Bonding Effects on Molecular of N,N-dimethylacetamide[J]. Journal of Sichuan Normal University(Natural Science), 2011, 34(5): 701-705. DOI: 10.3969/j.issn.1001-8395.2011.05.021 |
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| Authors: | KANG Hai-tao LI Quan ZHAO Ke-qing |
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| Affiliation: | 1,2(1.College of Chemistry and Material Science,Sichuan Normal University,Chengdu 610066,Sichuan; 2.Sichuan Province Higher Education System Key Laboratory of Advanced Functional Materials of Sichuan Universities and Colleges,Chengdu 610066,Sichuan) |
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| Abstract: | Theoretical studies on molecular interaction between N,N-dimethylacetamide,water,methyl alcohol,aniline,and chloroform are carrided out at 6-31++G(d,p) level using the density functional theory.The result shows that the 1∶1 complexes are formed by hydrogen bonding interaction of lone pairs of oxygen atom with the H—X(X=O,N,C) anti-bonding orbitals of the proton donor.The formation of C=O…H—X hydrogen bond makes H—X and C=O stretching vibration frequencies red-shift.It is found that properties of the hydrogen bonding interaction show great changes when we consider the solvent effects. |
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| Keywords: | N,N-dimethylacetamide hydrogen bond density functional theory |
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