- Tytuł:
- Structure and Vibrational Studies of ±1-(1H-Benzoimidazol-2-YL) Ethanol, Using DFT Method
- Autorzy:
-
Oturak, H.
Kaya Kinaytürk, N.
Şahın, G. - Powiązania:
- https://bibliotekanauki.pl/articles/1402488.pdf
- Data publikacji:
- 2015-08
- Wydawca:
- Polska Akademia Nauk. Instytut Fizyki PAN
- Tematy:
-
33.20.Tp
31.15.A-
31.15.E- - Opis:
- In this study, conformational analysis and quantum chemical calculations of ±1-(1H-Benzoimidazol-2-YL) Ethanol were carried out. The geometric structure, infrared intensities, UV-VIS spectrum, HOMO-LUMO energies, $\text{}^1H$ and $\text{}^{13}C$ nuclear magnetic resonance (NMR) chemical shifts were calculated by using the density functional method (DFT/B3LYP) with 6-311++G(d,p) basis set. The vibrational studies were interpreted in terms of potential energy distribution (PED). Finally, calculated values were compared with the experimental ones.
- Źródło:
-
Acta Physica Polonica A; 2015, 128, 2B; B-417-B-421
0587-4246
1898-794X - Pojawia się w:
- Acta Physica Polonica A
- Dostawca treści:
- Biblioteka Nauki
Artykuł