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

Abstract

Compounds containing thiophene and pyridine rings very much attention due to their biological activity. The molecular geometry, vibration frequencies, dipole moment (μ), polarizability (α), hyperpolarizability (β) of 3-Bromo-4-(2-pyridyl) thiophene have been calculated at ab initio Hartree Fock (HF) and Density Functional Theory (DFT / B3LYP) with 6-311++G (d, p) basis set. The highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO) of title molecule has been computed and their respective gap (ΔEg) have been examined. The gauge independent atomic orbital (GIAO) ¹H- and ¹³C-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 (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)

References

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