Structure and Vibrational Studies of ±1-(1H-Benzoimidazol-2-YL) Ethanol, Using DFT Method |
| H. Oturaka, N. Kaya Kinaytürkb and G. Şahına
aSüleyman Demirel University, Physics Department, Isparta, Turkey bSüleyman Demirel University, Experimental and Observational Research and Application Centre, Isparta, Turkey |
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| 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, 1H and 13C 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. |
DOI: 10.12693/APhysPolA.128.B-417 PACS numbers: 33.20.Tp, 31.15.A-, 31.15.E- |