JOURNAL OF MOLECULAR STRUCTURE, vol.1168, pp.115-126, 2018 (SCI-Expanded)
In this study, a new symmetrical azomethine compound, N,N'-oxydiphenylenebis(5-(thiophen-2-yl) salicylidenimine OPBTS (5), having two thiophene rings and N, O donor groups, was successfully prepared by a simple condensation reaction of 2-hydroxy-5-(thiophen-2-yl)benzaldehyde (3) and 2,2'-oxydianiline (4). Characterization of OPBTS was performed by the analysis of UV-Vis., FTIR, H-1 and C-13 NMR spectroscopic results and elemental analysis. The optimized molecular geometry, sum of electronic and thermal free energies (SETFEs), dipole moment, IR frequencies, H-1 and C-13 NMR chemical shift values, UV-Vis. spectroscopic parameters, HOMO-LUMO energies, molecular electrostatic potential (MEP) map and atomic charges of OPBTS were calculated by using Density Functional Theory (DFT/B3LYP/6-311 + G(d, p)) method in the gas phase and various solvents. The theoretical results were compared to the experimentally obtained data and all results were found to be compatible. The experimental and theoretical results confirmed the proposed molecular structure for the new synthesized bis-azomethine derivative (OPBTS). (C) 2018 Elsevier B.V. All rights reserved.