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2015 | 128 | 2B | B-417-B-421
Article title

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

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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
Contributors
author
  • Süleyman Demirel University, Physics Department, Isparta, Turkey
  • Süleyman Demirel University, Experimental and Observational Research and Application Centre, Isparta, Turkey
author
  • Süleyman Demirel University, Physics Department, Isparta, Turkey
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Document Type
Publication order reference
YADDA identifier
bwmeta1.element.bwnjournal-article-appv128n2b126kz
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