Mei-Rong Y1, Yu S1, Yong-Jin X1.
Springerplus. 2014 Nov 28;3:701. doi: 10.1186/2193-1801-3-701. eCollection 2014.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 calculated by B3LYP/6-311++G(d,p) and B3LYP/6-311++G(2d,2p) methods. Read More