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

• Authors: H. Oturak , N. Kaya Kinaytürk , M. Topuz , N. Kutlu , E. Kaynaker , P. Talıp , Y. Sert
• Languages of publication: EN

Abstracts

EN

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.

Keywords

EN

31.15.E-; 33.20.Ea; 33.20.Tp; 33.20.Fb; 33.20.Lg; 33.20.Bx

Discipline

• 33.20.Ea: Infrared spectra
• 33.20.Tp: Vibrational analysis
• 33.20.Fb: Raman and Rayleigh spectra (including optical scattering)
• 33.20.Lg: Ultraviolet spectra
• 31.15.E-: Density-functional theory
• 33.20.Bx: Radio-frequency and microwave spectra

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2017
• Volume: 132
• Issue: 3
• Pages: 1192-1199

Dates

published

2017-09

Contributors

author

H. Oturak

• Süleyman Demirel University, Physics Department, Isparta, Turkey

author

N. Kaya Kinaytürk

• Süleyman Demirel University, Experimental and Observational Research and Application Centre, Isparta, Turkey

author

M. Topuz

• Süleyman Demirel University, Physics Department, Isparta, Turkey

author

N. Kutlu

• Süleyman Demirel University, Physics Department, Isparta, Turkey

author

E. Kaynaker

• Süleyman Demirel University, Physics Department, Isparta, Turkey

author

P. Talıp

• Süleyman Demirel University, Physics Department, Isparta, Turkey

author

Y. Sert

• Department of Physics, Faculty of Art and Sciences, Bozok University, Yozgat 66100, Turkey

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Identifiers

DOI

10.12693/APhysPolA.132.1192