Mustafa YILMAZ, B. Aydın, O. Dogan
Jan 15, 2017
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Journal
Journal of Molecular Structure
Abstract
Abstract 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 13 C and 1 H 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.