中文摘要：

本文测得了四种新型杀菌剂3-苯基-2-（4-硒基吗啉基）-5-苯基乙烯基-4H-咪唑啉-4-酮及其衍生物的FT-Raman光谱，并用密度泛函（DFT-B3LYP）和从头算（ab initio RHF）理论在6-31G（d）的水平上研究了化合物基态的构型，电子结构，并计算了它们的振动光谱。结果显示，HOMO-1轨道的主要来自于Sc原子Pz电子的贡献，具有非键轨道特征，而化合物的其它4个最高占有轨道都具有π轨道特征。计算振动波数与实验基频很好的吻合。由于化合物分子结构中存在较大的共轭效应，咪唑啉环内C=N双健的伸缩振动模式明显地向低波数位移50cm^-1。

英文摘要：

The FT - Raman spectra of 3 - phenyl - 2 - （4＇ - selenomorpholinyl） - 5 - phenylvinyl- 4H - imidazoline - 4 - one derivates were recorded and their ground - state geometries, electronic structures and vibrational spectra were studied by DFT- B3LYP and ab initio RHF method with 6 -31G （d） basis sets. All five highest occupied molecular orbital （HOMO） orbital have pi - orbital character with the exception of HOMO - 1, which has mainly contribution of Pz orbital of Se atom and has non- bond orbital character. The scaled vibrational wavenumber are in good agreement with the observed fundamentals. Because of large conjugation effect, the mode o（ C = N） of 4H - imidazoline - 4 - one is shifted by about 50cm^-1 toward lower wavenumber.