Experimental and Quantum Chemical Calculations of 2-Amino-4,5,6,7-Tetrahydrobenzo[b]Thiophene-3-Carbonitrile
H. Oturaka, N. Kaya Kinaytürkb, M.A. Topuza, N. Kutlua, E. Kaynakera, P. Talipa and Y. Sertc
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