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


OTURAK H. , Kinayturk N. , TOPUZ M. A. , KUTLU N. , KAYNAKER E., Talip P., ...Daha Fazla

ACTA PHYSICA POLONICA A, cilt.132, ss.1192-1199, 2017 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 132 Konu: 3
  • Basım Tarihi: 2017
  • Doi Numarası: 10.12693/aphyspola.132.1192
  • Dergi Adı: ACTA PHYSICA POLONICA A
  • Sayfa Sayıları: ss.1192-1199

Özet

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.

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.