title: 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 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.
authors.affiliation: Laboratory of Advanced Energy Storage Materials & devices, Center for Advanced Materials & Biotechnology, Research Institute of Tsinghua University in Shenzhen, Shenzhen, 518057 China ; Key Laboratory of Electrochemical Energy Storage Devices, Research Institute of Tsinghua University in Shenzhen, Shenzhen, 518057 China.
authors.forename: Yuan
authors.initials: Y
authors.lastname: Mei-Rong
authors.affiliation: Laboratory of Advanced Energy Storage Materials & devices, Center for Advanced Materials & Biotechnology, Research Institute of Tsinghua University in Shenzhen, Shenzhen, 518057 China ; Key Laboratory of Electrochemical Energy Storage Devices, Research Institute of Tsinghua University in Shenzhen, Shenzhen, 518057 China.
authors.forename: Song
authors.initials: S
authors.lastname: Yu
authors.affiliation: Laboratory of Advanced Energy Storage Materials & devices, Center for Advanced Materials & Biotechnology, Research Institute of Tsinghua University in Shenzhen, Shenzhen, 518057 China ; Key Laboratory of Electrochemical Energy Storage Devices, Research Institute of Tsinghua University in Shenzhen, Shenzhen, 518057 China.
authors.forename: Xu
authors.initials: X
authors.lastname: Yong-Jin
keywords: DFT; NMR analysis; Thiophene; UV–vis spectra; Vibrational spectra