TY  - JOUR
T1  - Theoretical Investigation of Nmr, Conformational, Vibrational and Electronic Structure of 3-Bromo-4-(2-Pyridyl) Thiophene
AU  - Ugurlu, Guventurk
PY  - 2019
DA  - July
JF  - The Eurasia Proceedings of Science Technology Engineering and Mathematics
JO  - EPSTEM
PB  - ISRES Publishing
WT  - DergiPark
SN  - 2602-3199
SP  - 126
EP  - 130
VL  - 6
LA  - en
AB  - Compoundscontaining thiophene and pyridine rings very much attention due to theirbiological activity. The molecular geometry, vibration frequencies, dipolemoment (μ), polarizability (α), hyperpolarizability (β) of3-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) basisset. The highest occupied molecular orbital (HOMO), the lowest unoccupiedmolecular orbital (LUMO) of title molecule has been computed and theirrespective gap (ΔEg) have been examined. The gauge independent atomic orbital(GIAO) 1H- and 13C-NMR chemical shifts values of studiedmolecule in the ground state in both gas phase and in solution of chloroformand  dimethyl sulfoxide have beeninvestigated using the HF and DFT/B3LYP employing different basis sets. Inaddition, the potential energy curve of the molecule as a function of the dihedralangle (N-C3-C6-C7) have been carried out using the 6-31G basis set in bothmethods. The results of vibrational parameters were analyzed by VEDA 4software. The 1H chemical shifts values of the molecule, which were calculatedby both methods, were compared with the data in the literature and there was agood agreement between the structural parameters. 
KW  - 3-Bromo-4-(2-pyridyl) thiophene
KW  - HF
KW  - DFT
KW  - Vibration frequencies
KW  - Polarizability (α)
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UR  - https://dergipark.org.tr/en/pub/epstem/issue//605353
L1  - https://dergipark.org.tr/en/download/article-file/784870
ER  -