摘要
采用密度泛函理论在B3LYP/6-31++G^(**)水平上对全氟己基苯甲酸与吡啶衍生物形成1:1氢键复合物进行计算研究.结果表明,存在N…H-O氢键的复合物最稳定,氢键的形成使H-O的伸缩振动频率明显红移,经基组误差和零点振动能校正后的相互作用能为-41.91 kJ·mol^(-1).在标准压力和298.15 K下,全氟己基苯甲酸和吡啶衍生物通过N…H-O氢键形成复合物是一个放热的非自发过程.
Theoretical studies on the 1 ： 1 complexes of perfluorohexyl benzoic acid and pyridine derivative were carrided out at 6-31＋＋G level using the density functional theory. The result showed that the complex with N…H-O hydrogen bond was the most stable, and the formation of hydrogen bond made H-O stretching vibration frequencies red-shifted, and the interaction energy is -41. 91 kJ · mol^-1 after the basis set superposition error and zero-point corrections. It is found that the formation of hydrogen bonding complex was an exothermic and non-spontaneous process at standard pressure and 298.15 K.
出处
《四川大学学报（自然科学版）》
CAS
CSCD
北大核心
2010年第4期821-824,共4页
Journal of Sichuan University(Natural Science Edition)
基金
四川省教育厅自然科学重点基金(07ZA036)
关键词
全氟己基苯甲酸
吡啶衍生物
氢键
密度泛函理论
perfluorohexyl benzoic acid, pyridine derivative, hydrogen bond, density functional theory
