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

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Oturak H., Kinayturk N. K., Topuz M. A., Kutlu N., Kaynaker E., Talip P., ...More

ACTA PHYSICA POLONICA A, vol.132, no.3, pp.1192-1199, 2017 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 132 Issue: 3
  • Publication Date: 2017
  • Doi Number: 10.12693/aphyspola.132.1192
  • Journal Name: ACTA PHYSICA POLONICA A
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.1192-1199
  • Yozgat Bozok University Affiliated: Yes

Abstract

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.