- Tytuł:
- Experimental and Quantum Chemical Calculations of 2-Amino-4,5,6,7-Tetrahydrobenzo[b]Thiophene-3-Carbonitrile
- Autorzy:
-
Oturak, H.
Kaya Kinaytürk, N.
Topuz, M.
Kutlu, N.
Kaynaker, E.
Talıp, P.
Sert, Y. - Powiązania:
- https://bibliotekanauki.pl/articles/1031126.pdf
- Data publikacji:
- 2017-09
- Wydawca:
- Polska Akademia Nauk. Instytut Fizyki PAN
- Tematy:
-
31.15.E-
33.20.Ea
33.20.Tp
33.20.Fb
33.20.Lg
33.20.Bx - Opis:
- 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.
- Źródło:
-
Acta Physica Polonica A; 2017, 132, 3; 1192-1199
0587-4246
1898-794X - Pojawia się w:
- Acta Physica Polonica A
- Dostawca treści:
- Biblioteka Nauki
Artykuł