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.
Primary Language | English |
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Subjects | Engineering |
Journal Section | Articles |
Authors | |
Publication Date | July 25, 2019 |
Published in Issue | Year 2019Volume: 6 |