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

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Oturak H., Kaya Kinaytürk N., Topuz M., Kutlu N., Kaynaker E., Talıp P., Sert Y.

Acta Physica Polonica A

2017

vol. 132

issue 3

1192-1199

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.

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1 Acta Physica Polonica A

1 2017

1 Kaya Kinaytürk N.

1 Kaynaker E.

1 Kutlu N.

1 Oturak H.

1 Sert Y.

1 Talıp P.

1 Topuz M.

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