Synthesis, X-ray and Quantum Chemical Characterizations Studies on (E)-2- Bromo-4-chloro-6-[(4-chloro-2,5-dimethoxyphenylimino)methyl]phenol Compound

In the present work, new Schiff-base derivative of insert ignore into journalissuearticles values(E);-2-bromo-4-chloro-6-[insert ignore into journalissuearticles values(4-chloro-2,5-dimethoxyphenylimino);methyl]phenol, formula sum is given by C15H12BrCl2NO3 insert ignore into journalissuearticles values(I);, has been synthesized and characterized by single-crystal X-ray diffraction and density functional theory insert ignore into journalissuearticles values(DFT); molecular orbital calculations. The title compound displays O-H…N intramolecular, weak C-H…O, C-H…Cl intermolecular and a weak π-π 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/6-311Ginsert ignore into journalissuearticles values(d,p); level were performed optimize the molecular geometry. The values of the total dipol moment insert ignore into journalissuearticles values(μ);, linear polarizability insert ignore into journalissuearticles values(α); and the first hyper polarizability insert ignore into journalissuearticles values(β); of the investigated compound were computed using B3LYP/6-311Ginsert ignore into journalissuearticles values(d,p); calculations. The energetic behaviors of insert ignore into journalissuearticles values(I); in different solvents were examined using by time-dependent DFT method by applying the polarizable continuum model. Mulliken population analysis, frontier molecular orbitals, molecular electrostatic potential and thermodynamic properties were also calculated.