Vibrational spectroscopic, NMR parameters and electronic properties of three 3-phenylthiophene derivatives via density functional theory

Abstract

Quantum chemistry calculations have been performed to compute the optimized geometries, vibrational frequencies, and Mulliken Charges at B3LYP/6-31G(d) and B3LYP/6-311++G(d,p) levels for 3-(4-fluorophenyl)thiophene (FPT), 3-(4-nitrophenyl)thiophene (NPT) and 3-(4-cyanophenyl) thiophene (CPT) in the ground state. In addition, the (13)C and (1)H NMR are… (More)
DOI: 10.1186/2193-1801-3-701

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