Chemical and Forensic Sciences, School of Life Sciences, University of Bradford, Bradford, West Yorkshire BD7 1DP, United Kingdom.
Spectrochim Acta A Mol Biomol Spectrosc. 2012 Jul;93:26-32. doi: 10.1016/j.saa.2012.02.059. Epub 2012 Mar 3.
The Raman spectrum of but-3-enyl methyl ether, CH(2)CHCH(2)CH(2)OCH(3) is reported and compared with those of its homologues in which a methyl group is substituted for a hydrogen atom on one of the carbon atoms of the alkenyl chain. Attention is focused on the influence of this methyl group on the bands in the spectrum associated with specific CH, skeletal stretching and bending vibrations. The use of ab initio DFT quantum mechanical calculations to assist in making these assignments reveals a high degree of mode-mixing in the skeletal vibrations. The value of model studies of this kind in refining the correlations between the presence and absence of specific bands in a Raman spectrum with molecular structure is emphasised.
报道了丁烯基甲基醚 CH(2)CHCH(2)CH(2)OCH(3)的拉曼光谱，并将其与同系物的光谱进行了比较，同系物中烯基链上的一个碳原子上的氢原子被甲基取代。本文重点研究了这个甲基对与特定 CH、骨架伸缩和弯曲振动相关的光谱带的影响。使用从头算 DFT 量子力学计算来辅助这些分配，揭示了骨架振动中的高度模式混合。这种模型研究在改进拉曼光谱中特定带的存在与分子结构之间的相关性方面具有重要意义。
