The spectroscopic, NMR analysis of 2-Dicyanovinyl-5-(4-methoxyphenyl)thiophene by density functional method

Add time:08/13/2019    Source:sciencedirect.com

Quantum chemistry calculations have been performed by using Gaussian03 program to compute optimized geometry, harmonic vibrational frequency of 2-Dicyanovinyl-5-(4-methoxyphenyl)thiophene (C15H10N2OS). Theoretical vibrational spectra were interpreted by means of potential energy distribution using MOLVIB program. The research showed that the presence of strong hydrogen bonding in 2-Dicyanovinyl-5-(4-methoxyphenyl)thiophene. The scaled harmonic vibrational frequencies have been compared with experimental FT-IR spectra. A detailed interpretation of the infrared spectra of 2-Dicyanovinyl-5-(4-methoxyphenyl)thiophene was reported. The theoretical spectrograms for IR spectra of the title compound have been constructed. In addition, the 13C and 1H NMR are calculated by B3LYP/6-311++G(d,p) and B3LYP/6-311++G(2d,2p) methods and compared with those of 2-Dicyanovinyl-5-phenylthiophene, 2-Dicyanovinyl-5-(4-N,N-dimethylaminophenyl)thiophene and 2-Dicyanovinyl-5-(4-ethoxyphenyl)thiophene.

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