四川师范大学学报（自然科学版）2011，Vol.34Issue(5)：701-705,5.DOI:10.3969/j.issn.1001-8395.2011.05.021
N,N-二甲基乙酰胺的氢键效应
Hydrogen Bonding Effects on Molecular of N,N-dimethylacetamide
摘要
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.关键词
N,N-二甲基乙酰胺/氢键/密度泛函理论Key words
N, N-dimethylacetamide/ hydrogen bond/ density functional theory分类
化学化工引用本文复制引用
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):701-705,5.基金项目
国家自然科学基金(50811140156)和四川省教育厅自然科学重点基金(07ZA093)资助项目 （50811140156）
四川师范大学科研创新团队基金(025156)对本文给予了资助,谨致谢意. （025156）
