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