Vibrational Spectral and Quantum Chemical Investigations of Tert-Butyl-Hydroquinone
Loading...
Files
Date
2012
Journal Title
Journal ISSN
Volume Title
Publisher
ELSEVIER
Access Rights
info:eu-repo/semantics/openAccess
Abstract
The Fourier transform infrared (FT-IR) and micro-Raman spectra of tert-butyl-hydroquinone were recorded in the region 4000-400 cm(-1) and 4000-50 cm(-1), respectively. Conformational space was scanned with molecular mechanic simulations. All other calculations were performed by B3LYP/6-311G++(d,p) level of theory. The molecular structure and vibrational frequencies of the title compound were calculated and compared with experimental spectra. Theoretical vibrational spectra of the title compound were interpreted by means of TEDs. Predicted electronic absorption spectrum of tert-butylhydroquinone from TD-DFT calculation was analyzed and compared with the experimental UV-visible spectrum.
Description
Keywords
Tert-butyl-hydroquinone, B3LYP, TD-DFT, FT-IR, Micro-Raman, UV-visible
Journal or Series
Journal of Molecular Structure
WoS Q Value
Q3
Scopus Q Value
Q2
Volume
1012
Issue
Citation
Dereli, Ö., Özmen, A., Sundaraganesan, N., Erdoğdu, Y., Güllüoğlu, M. T., Türkkan, E., (2012). Vibrational Spectral and Quantum Chemical Investigations of Tert-Butyl-Hydroquinone. Journal of Molecular Structure, 1012, 168-176. Doi:10.1016/j.molstruc.2012.01.003
