| NMR Parameters and Vibrational Investigation of 2-Dicyanovinyl-5-（4-ethoxyphenyl） thiophene by ab initio HF and DFT Calculations |
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| 引用本文： | ZHANG Rui-Zhou,LI Xiao-Hong,ZHANG Xian-Zhou. NMR Parameters and Vibrational Investigation of 2-Dicyanovinyl-5-（4-ethoxyphenyl） thiophene by ab initio HF and DFT Calculations[J]. 结构化学, 2012, 31(10): 1395-1408 |
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| 作者姓名： | ZHANG Rui-Zhou LI Xiao-Hong ZHANG Xian-Zhou |
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| 作者单位： | [1]College of Physics and Engineering, Henan Universityof Science and Technology, Luoyang 471003, China [2]Luoyang Key Laboratory of Photoelectric Functional Materials,Henan University of Science and Technology, Luoyang 471003, China [3]College of Physics and Information Engineering,Henan Normal University, Xinxiang 453007, China |
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| 基金项目： | the National Natural Science Foundation of China,the key project of Henan Educational Committee,Henan University of Science and Technology for Young Scholars |
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| 摘 要： | Optimized geometry and harmonic vibrational frequency of 2-dicyanovinyl-5-(4- ethoxyphenyl)thiophene (C16H12N2OS) 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.
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| 关 键 词： | DFT计算 NMR分析 振动频率 乙氧基 噻吩 苯基 二氰基 从头算 |
NMR Parameters and Vibrational Investigation of 2-Dicyanovinyl-5-(4-ethoxyphenyl) thiophene by ab initio HF and DFT Calculations |
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| Affiliation: | 1. College of Physics and Engineering, Henan Universityof Science and Technology, Luoyang 471003, China Luoyang Key Laboratory of Photoelectric Functional Materials,Henan University of Science and Technology, Luoyang 471003, China
2. College of Physics and Information Engineering,Henan Normal University, Xinxiang 453007, China |
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| Abstract: | Optimized geometry and harmonic vibrational frequency of 2-dicyanovinyl-5-(4-ethoxyphenyl)thiophene (C16H12N2OS) 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. |
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| Keywords: | 2-dicyanovinyl-5-(4-ethoxyphenyl)thiophene vibrational spectra |
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