Ersanli, Cem CuneytKosar Kirca, BasakAlbayrak Kastas, Cigdem2025-03-232025-03-2320172147-1762https://hdl.handle.net/11486/7446In the present work, new Schiff-base derivative of (E)-2-bromo-4-chloro-6-[(4-chloro-2,5-dimethoxyphenylimino) methyl] phenol, formula sum is given by C15H12BrCl2NO3 (I), has been synthesized and characterized by single-crystal X-ray diffraction and density functional theory (DFT) molecular orbital calculations. The title compound displays O-H center dot center dot center dot N intramolecular, weak C-H center dot center dot center dot O, C-H center dot center dot center dot Cl intermolecular and a weak pi-pi stacking interactions which influence crystal packing. The experimental results were compared to the theoretical ones, obtained at DFT level. Theoretical electronic structure calculations of the B3LYP/6-311G(d,p) level were performed to optimize the molecular geometry. The values of the total dipol moment (mu), linear polarizability (alpha) and the first hyperpolarizability (beta) of the investigated compound were computed using B3LYP/6-311G(d, p) calculations. The energetic behaviors of (I) in different solvents were examined by using time-dependent DFT method and applying the polarizable continuum model. Mulliken population analysis (MPA), frontier molecular orbitals (FMOs), molecular electrostatic potential and thermodynamic properties were also calculated.eninfo:eu-repo/semantics/closedAccessSchiff baseX-ray diffractionMPANon-linear optical propertiesArticle304531543Q2WOS:000418818000040N/A