Theoretical Investigation of Nmr, Conformational, Vibrational and Electronic Structure of 3-Bromo-4-(2-Pyridyl) Thiophene

Authors : Guventurk UGURLU

Pages : 126-130

View : 17 | Download : 9

Publication Date : 2019-07-25

Article Type : Research Paper

Abstract :Compounds containing thiophene and pyridine rings very much attention due to their biological activity. The molecular geometry, vibration frequencies, dipole moment insert ignore into journalissuearticles values(μ);, polarizability insert ignore into journalissuearticles values(α);, hyperpolarizability insert ignore into journalissuearticles values(β); of 3-Bromo-4-insert ignore into journalissuearticles values(2-pyridyl); thiophene have been calculated at ab initio Hartree Fock insert ignore into journalissuearticles values(HF); and Density Functional Theory insert ignore into journalissuearticles values(DFT / B3LYP); with 6-311++G insert ignore into journalissuearticles values(d, p); basis set. The highest occupied molecular orbital insert ignore into journalissuearticles values(HOMO);, the lowest unoccupied molecular orbital insert ignore into journalissuearticles values(LUMO); of title molecule has been computed and their respective gap insert ignore into journalissuearticles values(ΔEg); have been examined. The gauge independent atomic orbital insert ignore into journalissuearticles values(GIAO); 1 H- and 13 C-NMR chemical shifts values of studied molecule in the ground state in both gas phase and in solution of chloroform and  dimethyl sulfoxide have been investigated using the HF and DFT/B3LYP employing different basis sets. In addition, the potential energy curve of the molecule as a function of the dihedral angle insert ignore into journalissuearticles values(N-C3-C6-C7); have been carried out using the 6-31G basis set in both methods. The results of vibrational parameters were analyzed by VEDA 4 software. The 1H chemical shifts values of the molecule, which were calculated by both methods, were compared with the data in the literature and there was a good agreement between the structural parameters. 
Keywords : 3 Bromo 4 2 pyridyl, thiophene, HF, DFT, Vibration frequencies, Polarizability α,