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

• 作者: LI Xiao-Hong ZHANG Rui-Zhou ZHANG Xian-Zhou
• 来源期刊: 结构化学
• 学科: 化学
• 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
• 年，卷（期）: 2012,（10）
• 页码范围: 1395-1408
• 页数: 14页
• 分类号: O614.431|TS262.3
• 语种: 英文

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.

作者信息

序号	姓名	单位	发文数	被引次数	H指数	G指数
1	ZHANG Rui-Zhou		1	0	0.0	0.0
2	LI Xiao-Hong		1	0	0.0	0.0
3	ZHANG Xian-Zhou		1	0	0.0	0.0