Yilmaz, M.Aydin, B.Dogan, O.Dereli, O.2024-02-232024-02-2320170022-28601872-8014https://doi.org/10.1016/j.molstruc.2016.08.067https://hdl.handle.net/20.500.12452/12367Conformational 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.eninfo:eu-repo/semantics/closedAccess3,5-Di-Tert-Butyl-O-BenzoquinoneFt-Ir SpectrumFt-Raman SpectrumNmr SpectrumDftHomo-LumoMolecular Electrostatic Potentials (Meps)Thermodynamic PropertiesArticle11283453542-s2.0-84986267320Q2WOS:000387194600043Q310.1016/j.molstruc.2016.08.067