Synthesis, X-ray and Quantum Chemical Characterizations Studies on (E)-2- Bromo-4-chloro-6-[(4-chloro-2,5-dimethoxyphenylimino)methyl]phenol Compound
| dc.contributor.author | Ersanli, CEM CÜNEYT | |
| dc.date.accessioned | 2025-03-23T18:52:45Z | |
| dc.date.available | 2025-03-23T18:52:45Z | |
| dc.date.issued | 2017 | |
| dc.department | Sinop Üniversitesi | |
| dc.description.abstract | In the present work, new Schiff-base derivative of (E)-2-bromo-4-chloro-6- | |
| dc.description.abstract | (4-chloro-2,5-dimethoxyphenylimino)methyl]phenol,formula sum is given by C15H12BrCl2NO3(I), has been synthesized andcharacterized by single-crystal X-ray diffraction and density functional theory(DFT) molecular orbital calculations. The title compound displays O-H…Nintramolecular, weak C-H…O, C-H…Cl intermolecular and a weak p-p stackinginteractions which influence crystal packing. The experimental results werecompared to the theoretical ones, obtained at DFT level. Theoretical electronicstructure calculations of the B3LYP/6-311G(d,p) level were performed optimizethe molecular geometry. The values of the total dipol moment (µ), linear polarizability (a) and the first hyper polarizability (ß) of the investigated compound were computedusing B3LYP/6-311G(d,p) calculations. The energetic behaviors of (I) in different solvents were examinedusing by time-dependent DFT method by applying the polarizable continuum model.Mulliken population analysis, frontier molecular orbitals, molecularelectrostatic potential and thermodynamic properties were also calculated. | |
| dc.identifier.endpage | 543 | |
| dc.identifier.issn | 2147-1762 | |
| dc.identifier.issue | 4 | |
| dc.identifier.startpage | 531 | |
| dc.identifier.uri | https://hdl.handle.net/11486/2007 | |
| dc.identifier.volume | 30 | |
| dc.institutionauthor | Ersanli, CEM CÜNEYT | |
| dc.language.iso | en | |
| dc.publisher | Gazi Üniversitesi | |
| dc.relation.ispartof | Gazi University Journal of Science | |
| dc.relation.publicationcategory | Makale - Ulusal Hakemli Dergi - Kurum Öğretim Elemanı | |
| dc.rights | info:eu-repo/semantics/openAccess | |
| dc.snmz | KA_DergiPark_20250323 | |
| dc.subject | Schiff base | |
| dc.subject | X-ray diffraction | |
| dc.subject | Mullikan population analysis | |
| dc.title | Synthesis, X-ray and Quantum Chemical Characterizations Studies on (E)-2- Bromo-4-chloro-6-[(4-chloro-2,5-dimethoxyphenylimino)methyl]phenol Compound | |
| dc.type | Article |
