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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.
Optimized geometry and harmonic vibrational frequency of 2-dicyanovinyl-5- (4- ethoxyphenyl) thiophene (C16H12N2OS) were calculated at the HF / 6-31 ++ G (d, p) and B3LYP / 6-31 1 ++ G 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 vibrational frequencies have been compared with experimental FT-IR spectra. A detailed interpretation of the infrared spectra The title compound is reported. The theoretical spectra for the IR spectra of the title compound have been constructed. The isotropic chemical shift computed by 13C and 1H NMR analyzes also shows good agreement with the experimental observations.