ACTA

Experimental and Quantum Chemical Calculations of 2-Amino-4,5,6,7-Tetrahydrobenzo[b]Thiophene-3-Carbonitrile

H. Oturak^a, N. Kaya Kinaytürk^b, M.A. Topuz^a, N. Kutlu^a, E. Kaynaker^a, P. Talip^a and Y. Sert^c
^aSüleyman Demirel University, Physics Department, Isparta, Turkey
^bSüleyman Demirel University, Experimental and Observational Research and Application Centre, Isparta, Turkey
^cDepartment of Physics, Faculty of Art and Sciences, Bozok University, Yozgat 66100, Turkey

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Vibrational frequencies of 2-Amino-4,5,6,7-Tetrahydrobenzo[b]Thiophene-3-Carbonitrile were calculated using density functional (DFT/B3YLP) method with 6-311++G(d,p) basis set by Gaussian 09. The assignments of the vibrational frequencies have been done by potential energy distribution analysis, using VEDA 4 software. The density functional theory and time dependent density functional theory methods have been used to study the electronic properties of 2-Amino-4,5,6,7-Tetrahydrobenzo[b]Thiophene-3-Carbonitrile. Isotropic chemical shifts were calculated using the gauge-invariant atomic orbital method. All computed spectroscopic properties were compared with experimental ones. The simulated spectra of the molecule show excellent agreement with the experimental spectra.

DOI: 10.12693/APhysPolA.132.1192
PACS numbers: 31.15.E-, 33.20.Ea, 33.20.Tp, 33.20.Fb, 33.20.Lg, 33.20.Bx