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

被引：0
作者：
Zhang Rui-Zhou [1 ,2 ]
Li Xiao-Hong [1 ,2 ]
Zhang Xian-Zhou [3 ]
机构：
[1] Henan Univ Sci & Technol, Coll Phys & Engn, Luoyang 471003, Peoples R China
[2] Henan Univ Sci & Technol, Luoyang Key Lab Photoelect Funct Mat, Luoyang 471003, Peoples R China
[3] Henan Normal Univ, Coll Phys & Informat Engn, Xinxiang 453007, Peoples R China
来源：
CHINESE JOURNAL OF STRUCTURAL CHEMISTRY | 2012年 / 31卷 / 10期
基金：
中国国家自然科学基金;
关键词：
2-dicyanovinyl-5-(4-ethoxyphenyl)thiophene; vibrational spectra; HF ab initio calculation; DFT; NMR analysis; MOLECULAR-STRUCTURE; FORCE-FIELDS; RAMAN; ENERGY; TAUTOMERISM; SPECTRA; CHARGES; IR;
D O I：
暂无
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
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 C-13 and H-1 NMR analyses also shows good agreement with the experimental observations.
引用
收藏
页码：1395 / 1408
页数：14
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