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Characterization of dinaphthosulfoxide molecule
(Elsevier Science Bv, 2015) Ulucam, Guhergul; Okan, S. Erol; Aktas, Saban; Ogretmen, Gul Penbe
Dinaphthosulfoxide has been synthesized, and confirmed by the experimental methods. The geometrical optimization of the two isomers of the molecule in their ground state was studied using density functional theory. Then, NMR and IR spectra were calculated for the optimized configurations. Analyzing the hydroxyl features in the NMR data and that of sulfoxide in IR spectra, the experimental observables are found to be in agreement with the properties of the syn isomer. (C) 2015 Elsevier B.V. All rights reserved.