期刊
JOURNAL OF MOLECULAR STRUCTURE
卷 597, 期 1-3, 页码 57-66出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/S0022-2860(01)00593-2
关键词
benzil; conformation; theoretical calculations; IR and Raman spectra
The conformation of benzil is investigated by PM3 and density functional theory (B3LYP) combined with the 6-31G(d,p) basis set. The variation of the relative energy with the O=C-C=O torsion angle indicates only one rather flat minimum, reflecting the flexibility of the benzil molecule. The dipole moment is measured in several organic solvents of various polarity and the IR and Raman spectra investigated in the C=O stretching region in the same solvents. The torsional O=C-C=O angle is evaluated from the dipolar and vibrational data. The results indicate that, in all the solvents, benzil is in a skewed conformation, the cisoid conformation being slightly favoured when the polarity of the solvent increases. The contribution of electrostatic and specific interactions to the reduction of the torsional angle is discussed. (C) 2001 Elsevier Science B.V. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据