VIBRATIONAL-SPECTRA OF INDOLE AND ASSIGNMENTS ON THE BASIS OF ABINITIO FORCE-FIELDS
VIBRATIONAL-SPECTRA OF INDOLE AND ASSIGNMENTS ON THE BASIS OF ABINITIO FORCE-FIELDS
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DOI：
10.1002/jrs.1250230803
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发表时间：
1992-08-01
影响因子：
2.5
通讯作者：
VERGOTEN, G
中科院分区：
文献类型：
--
作者：
MAJOUBE, M;VERGOTEN, G
报道了吲哚蒸气及其n -氘化类似物的新的高分辨率傅里叶变换光谱和固体吲哚的傅里叶变换拉曼光谱。将观测到的正态模态频率与基于从头算力场的正态坐标分析计算得到的频率进行了比较。后者是利用3-21G基集和理论优化几何或微波光谱给出的几何计算的。利用优化的几何结构得到的力场不仅为计算模态频率，而且为计算红外和拉曼强度提供了一个很好的方法。除了NH和CH拉伸模态外，为了使吲哚和11种氘化类似物的计算频率和观测频率更接近，只需要一个面内模态和一个面外模态的比例因子。从内部坐标间的势能分布中获得每个正态模态的赋值。我们还详细讨论了与色氨酸残基所观察到的波段相对应的正常模式的波段。
New high-resolution Fourier transform spectra for indole vapour and its N-deuterated analogue and Fourier transform Raman spectra for solid indole are reported. Observed frequencies for normal modes are compared with those calculated from normal coordinate analyses carried out on the basis of ab initio force fields. The latter were calculated using the 3-21G basis set and either the theoretical optimized geometry or that given by microwave spectroscopy. The force field obtained with the optimized geometry was shown to provide an excellent approach for calculating not only mode frequencies but also IR and Raman intensities. Except for the NH and CH stretching modes, only one scale factor for all the in-plane modes and another for all the out-of-plane modes are needed in order to bring closer the calculated and observed frequencies for indole and for eleven deuterated analogues. Assignments for each normal mode were obtained from potential energy distributions among internal coordinates. Those for normal modes corresponding, in particular, to bands observed also for the tryptophan residue are discussed in detail.