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

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 C-13 and H-1 NMR are calculated by B3LYP/6-311++G(d, p) and B3LYP/6-311++G(2d,2p) methods. The singlet electronic excited state properties of the three compounds were investigated using the time-dependent density functional method (TD-DFT) at the B3LYP/6-311++G(d, p)//TD-B3LYP/6-311++G(d, p) level of theory. The influence of the substituted groups on C9 atom is discussed.