标题：Structure and vibrational frequencies of 2-butanimine
作者：Zhou, ZY; Zhou, XM; Fu, H; Fu, AP; Du, DM
作者机构：[Zhou, ZY; Zhou, XM; Fu, H; Fu, AP; Du, DM]Qufu Normal Univ, Dept Chem, Shandong 273165, Qufu, Peoples R China.;[Zhou, ZY; Zhou, XM; Fu, H 更多
通讯作者地址：[Zhou, ZY]Qufu Normal Univ, Dept Chem, Shandong 273165, Qufu, Peoples R China.
来源：SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
关键词：2-butanimine molecule; density functional theory; vibrational spectra
摘要：The conformational behavior and structural stability of 2-butanimine were investigated by utilizing ab initio calculations with 6-311 + +G** basis set at HF, MP2, B3LYP and BLYP levels. The vibrational frequencies of 2-butanimine were computed. Complete vibrational assignments were made on the basis of normal coordinate calculations for stable conformer of the molecule. HF results without scaled quantum mechanical (SQM) force field procedure considered are in bad agreement with experimental values. Of the two DFT methods, BLYP reproduces the observed fundamental frequencies most satisfactorily with the mean absolute deviation of the non-CH stretching modes less than 21.3 cm(-1). The results indicate that BLYP calculation is a very promising approach for understanding the observed spectral features. (C) 2003 Elsevier B.V. All rights reserved.