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

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• 作者：Ö ; . Dereli^a ; ^{odereli@selcuk.edu.tr} ; Y. Erdogdu^b ; M.T. Gulluoglu^b ; E. Tü ; rkkan^a ; A. Ö ; zmen^c ; N. Sundaraganesan^d
• 关键词：Tert-butyl-hydroquinone ; B3LYP ; TD-DFT ; FT-IR ; Micro-Raman ; UV&ndash ; visible
• 刊名：Journal of Molecular Structure
• 出版年：2012
• 期刊代码：62_00222860
• 类别：ch
• 出版时间：28 March, 2012
• 卷：1012
• 期：Complete
• 页码：168-176
• 文件大小：913 K

摘要

The Fourier transform infrared (FT-IR) and micro-Raman spectra of tert-butyl-hydroquinone were recorded in the region 4000-400 cm^鈭? and 4000-50 cm^鈭?, 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.