Vibrational spectroscopy of N-phenylmaleimide

被引：28
作者：
Parker, SF [1 ]
机构：
[1] Rutherford Appleton Lab, CCLRC, ISIS Facil, Didcot OX11 0QX, Oxon, England
来源：
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2006年 / 63卷 / 03期
关键词：
vibrational spectroscopy; N-phenylmaleimide; density functional theory; infrared spectroscopy; Raman spectroscopy; inelastic neutron scattering spectroscopy;
D O I：
10.1016/j.saa.2005.06.001
中图分类号：
O433 [光谱学];
学科分类号：
0703 ; 070302 ;
摘要：
A combination of infrared, Raman and inelastic neutron scattering (INS) spectroscopies with density functional theory (DFT) calculations is used to provide a complete assignment of the vibrational spectra of N-phenylmaleimide and N-(perdeuterophenyl)maleimide. DFT is shown to give very good results for the frequencies and atomic displacements in the modes. These are used to generate INS spectra which are excellent agreement with the observed. The calculated infrared and Raman spectra are much less reliable, although this may be more of a presentation problem than a real failing. (c) 2005 Elsevier B.V. All rights reserved.
引用
收藏
页码：544 / 549
页数：6
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