Vibrational spectral and quantum chemical investigations of tert-butyl-hydroquinone


Dereli O., ERDOĞDU Y., Gulluoglu M. T. , Turkkan E., Ozmen A., Sundaraganesan N.

JOURNAL OF MOLECULAR STRUCTURE, vol.1012, pp.168-176, 2012 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 1012
  • Publication Date: 2012
  • Doi Number: 10.1016/j.molstruc.2012.01.003
  • Journal Name: JOURNAL OF MOLECULAR STRUCTURE
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.168-176
  • Keywords: Tert-butyl-hydroquinone, B3LYP, TD-DFT, FT-IR, Micro-Raman, UV-visible, FT-RAMAN SPECTRA, DENSITY-FUNCTIONAL COMPUTATIONS, FORCE-CONSTANTS, SCALING FACTORS, ANTIOXIDANT, DERIVATIVES, IR
  • Gazi University Affiliated: No

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. (C) 2012 Elsevier B.V. All rights reserved.