X-ray structural, spectroscopic and computational approach (NBO, MEP, NLO, NPA, fukui function analyses) of (E)-2-((4-bromophenylimino)methyl)-3-methoxyphenol
[ X ]
Tarih
2017
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Taylor & Francis Ltd
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
The title compound was isolated and investigated by experimental Xray diffraction method and density functional theory (DFT) calculational properties and spectroscopic methodologies. The experimental investigations of the compound indicated the molecule seems to be in enol form. DFT calculations are performed both for enol and keto tautomers of the title compound. Additionally chemical activity, electronic transmission and property effect on different solvents, molecular electrostatic potential (MEP), non-linear OPtical ProPetties Mulliken PoPulation method, natural population analysis (NPA), natural bond orbital (NBO) and Fukui function analyses have been studied.
Açıklama
Anahtar Kelimeler
Fukui function analysis, natural bond analysis (NBO), natural population analysis (NPA), nonlinear optical properties (NLO)
Kaynak
Molecular Crystals and Liquid Crystals
WoS Q Değeri
Q3
Scopus Q Değeri
Q4
Cilt
656
Sayı
1
