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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
Publisher

Year
Volume
128
Issue
2B
Pages
B-417-B-421
Physical description
Dates
published
2015-8
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
References
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Document Type
Publication order reference
YADDA identifier
bwmeta1.element.bwnjournal-article-appv128n2b126kz
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