Acta Chimica Sinica ›› 2008, Vol. 66 ›› Issue (5): 536-540. Previous Articles     Next Articles

Original Articles



  1. (四川师范大学化学与材料科学学院 成都 610066)
  • 收稿日期:2007-06-26 修回日期:2007-09-12 出版日期:2008-03-14 发布日期:2008-03-14
  • 通讯作者: 李权

Theoretical Studies of Molecular Interaction between Alcohols and N,N-Dimethylacetamide

CHEN Jun-Rong, CAI Jing, LI Quan*, ZHAO Ke-Qing   

  1. (College of Chemistry and Material Science, Sichuan Normal University, Chengdu 610066)
  • Received:2007-06-26 Revised:2007-09-12 Online:2008-03-14 Published:2008-03-14
  • Contact: LI Quan

Theoretical studies on molecular interaction between N,N-dimethylacetamide and alcohols were carried out at B3LYP/6-311+G* level using the density functional theory to obtain optimized equilibrium structures. The results show that the 1∶1 complexes have been formed by strong hydrogen-bonding interaction of lone pairs of oxygen atom with the s* (H—O) anti-bonding orbitals of alcohols. Spectroscopic analysis indicates that the formation of the C=O…H—O hydrogen bond makes H—O and C=O stretching vibration frequencies red-shifted. The influence of solvent on the hydrogen bond was found, and the hydrogen bond has a blue-shift trend as the polarity of the solvent becomes greater.

Key words: N,N-dimethylacetamide, hydrogen bond, solvent effect, density functional theory