Abstract:Quantum chemistry calculations have been performed by using the Gaussian03 program to compute the optimized geometry and harmonic vibrational frequency of 2-dicyanovinyl-5-phenylthiophene (C 14 H 8 N 2 S) in the ground state. Atomic charges at B3LYP/6-311++G(d,p) level are also calculated. Potential energy distributions (PEDs) using MOLVIB program are also used to interpret the theoretical vibrational spectra of the title compound. A detailed interpretation of the infrared spectra of the title compound is repo… Show more
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