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

• Published in: Journal of molecular structure Vol. 1012; pp. 168 - 176
• Main Authors: Dereli, Ö., Erdogdu, Y., Gulluoglu, M.T., Türkkan, E., Özmen, A., Sundaraganesan, N.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 28-03-2012
• Subjects: absorption; B3LYP; chemical structure; Fourier transform infrared spectroscopy; FT-IR; hydroquinone; Micro-Raman; Raman spectroscopy; spectral analysis; TD-DFT; Tert-butyl-hydroquinone; UV–visible; vibrational properties; B3LYP; FT-IR; Tert-butyl-hydroquinone; UV–visible; Micro-Raman; TD-DFT
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/j.molstruc.2012.01.003

► Conformational analysis. ► FT-IR and Raman spectra. ► Vibrational assignment using TED. ► TD-DFT calculations. ► Molecular electrostatic potential.
The Fourier transform infrared (FT-IR) and micro-Raman spectra of tert-butyl-hydroquinone were recorded in the region 4000–400cm−1 and 4000–50cm−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-butyl-hydroquinone from TD-DFT calculation was analyzed and compared with the experimental UV–visible spectrum.