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    Molecular structure and spectral investigations of 3,5-Di-tert-butyl-o-benzoquinone
    (Elsevier, 2017) Yilmaz, M.; Aydin, B.; Dogan, O.; Dereli, O.
    Conformational analysis of 3,5-Di-tert-butyl-o-benzoquinone molecule was performed and two stable conformers were determined by B3LYP/6-311++G(d,p). Using the most stable one, molecular structural parameters, vibrational frequencies were calculated by B3LYP/6-311++G(d,p), B3LYP/6-31G(d) and BLYP/6-31G(d,p) levels of theory. The FT-IR spectrum of the compound was recorded in the region 4000-550 cm(-1). The Raman spectrum was also recorded in the region 3500-100 cm(-1). Calculated results were compared with experimental counterparts. The best results were obtained from B3LYP/6-311++G(d,p) calculations. Experimental C-13 and H-1 NMR data of tittle compound were taken from literature and the calculated results compared with these data. Vibrational and NMR band assignments were performed. HOMO-LUMO energies, molecular electrostatic potentials and thermodynamic properties were also given for further investigations of our structure. (C) 2016 Elsevier B.V. All rights reserved.