NMR Parameters and Vibrational Investigation of 2-Dicyanovinyl-5-(4-ethoxyphenyl) thiophene by ab initio HF and DFT Calculations  

作　　者：张瑞州 李小红 张现周 

机构地区：[1]College of Physics and Engineering,Henan University of Science and Technology [2]Luoyang Key Laboratory of Photoelectric Functional Materials,Henan University of Science and Technology [3]College of Physics and Information Engineering,Henan Normal University

出　　处：《Chinese Journal of Structural Chemistry》2012年第10期1395-1408,共14页结构化学（英文）

基　　金：Supported by the National Natural Science Foundation of China (No. 10774039);the key project of Henan Educational Committee (No. 12A140004);Henan University of Science and Technology for Young Scholars (No. 2009QN0032)

摘　　要：Optimized geometry and harmonic vibrational frequency of 2-dicyanovinyl-5-（4- ethoxyphenyl）thiophene （C16Hj2N2OS） are calculated at the HF/6-31＋＋G（d,p） and B3LYP/6- 311 ＋＋G（d,p） levels. Mulliken charges in the ground state are also calculated. The research shows the presence of intermolecular interaction in the title compound. The scaled harmonic vibrational frequencies have been compared with experimental FT-IR spectra. A detailed interpretation of the infrared spectra of the title compound is reported. The theoretical spectrograms for IR spectra of the title compound have been constructed, The isotropic chemical shift computed by 13C and 1H NMR analyses also shows good agreement with the experimental observations.Optimized geometry and harmonic vibrational frequency of 2-dicyanovinyl-5-（4- ethoxyphenyl）thiophene （C16Hj2N2OS） are calculated at the HF/6-31＋＋G（d,p） and B3LYP/6- 311 ＋＋G（d,p） levels. Mulliken charges in the ground state are also calculated. The research shows the presence of intermolecular interaction in the title compound. The scaled harmonic vibrational frequencies have been compared with experimental FT-IR spectra. A detailed interpretation of the infrared spectra of the title compound is reported. The theoretical spectrograms for IR spectra of the title compound have been constructed, The isotropic chemical shift computed by 13C and 1H NMR analyses also shows good agreement with the experimental observations.

关 键 词：2-dicyanovinyl-5-（4-ethoxyphenyl）thiophene vibrational spectra 

分 类 号：O626.12[理学—有机化学]