Structure and Vibrational Studies of ±1-(1H-Benzoimidazol-2-YL) Ethanol, Using DFT Method

• Authors: H. Oturak , N. Kaya Kinaytürk , G. Şahın
• Languages of publication: EN

Abstracts

EN

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 ^{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.

Keywords

EN

33.20.Tp; 31.15.A-; 31.15.E-

Discipline

• 31.15.E-: Density-functional theory
• 31.15.A-: Ab initiocalculations
• 33.20.Tp: Vibrational analysis

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2015
• Volume: 128
• Issue: 2B
• Pages: B-417-B-421

Dates

published

2015-8

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

G. Şahın

• Süleyman Demirel University, Physics Department, Isparta, Turkey

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Identifiers

DOI

10.12693/APhysPolA.128.B-417