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

Yuan Mei-Rong; Song Yu; Xu Yong-Jin

doi:10.1186/2193-1801-3-701

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

Springerplus. 2014 Nov 28:3:701. doi: 10.1186/2193-1801-3-701. eCollection 2014.

Authors

Yuan Mei-Rong¹, Song Yu¹, Xu Yong-Jin¹

Affiliation

¹ 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.

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.

Keywords: DFT; NMR analysis; Thiophene; UV–vis spectra; Vibrational spectra.