Synthesis, X-ray and Quantum Chemical Characterizations Studies on (E)-2- Bromo-4-chloro-6-[(4-chloro-2,5-dimethoxyphenylimino)methyl]phenol Compound
[ X ]
Tarih
2017
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Gazi Üniversitesi
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
In 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 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.
(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.
Açıklama
Anahtar Kelimeler
Schiff base, X-ray diffraction, Mullikan population analysis
Kaynak
Gazi University Journal of Science
WoS Q Değeri
Scopus Q Değeri
Cilt
30
Sayı
4
