Vibrational spectroscopic and thermo dynamical property studies, Fukui functions, HOMO-LUMO, NLO, NBO and crystal structure analysis of a new Schiff base bearing phenoxy-imine group

Aygun, Muhittin/0000-0001-9670-9062; Aygun, Muhittin/0000-0001-9670-9062; ceylan, umit/0000-0002-1461-9889WOS: 000397375800023This study covers the synthesis, structural characterization by experimental FT-IR, H-1 NMR and C-13 NMR, UV-Vis and single crystal XRD and comparison with theoretical calculations of a Schiff base compound bearing phenoxy group, C34H28N2O4 by using the DFT method 6-311G(d,p) basis set. The molecular geometry, the dipole moments, electrostatic potential, vibrational frequencies, HOMO-LUMO energy were calculated. NBO, NLO, thermodynamic properties and Fukui function were studied. In this work, theoretical values show good agreement with experimental values. (C) 2017 Elsevier B.V. All rights reserved.chairmanship of Scientific Research Projects of Gaziantep University [FEF.10.08]This project has been funded by chairmanship of Scientific Research Projects of Gaziantep University (FEF.10.08). The authors thank Dokuz Eylill University for single crystal XRD measurement