Experimental and Quantum Chemical Calculations of 2-Amino-4,5,6,7-Tetrahydrobenzo[b]Thiophene-3-Carbonitrile
ACTA PHYSICA POLONICA A, cilt.132, sa.3, ss.1192-1199, 2017 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 132 Sayı: 3
- Basım Tarihi: 2017
- Doi Numarası: 10.12693/aphyspola.132.1192
- Dergi Adı: ACTA PHYSICA POLONICA A
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Sayfa Sayıları: ss.1192-1199
- Açık Arşiv Koleksiyonu: AVESİS Açık Erişim Koleksiyonu
- Yozgat Bozok Üniversitesi Adresli: Evet
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.