Synthesis, spectroscopic, molecular and computational structure characterizations of (E)-2-ethoxy-6-[(phenylimino)methyl]phenol
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Tarih
2010
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
The structure of (E)-2-ethoxy-6-[(phenylimino)methyl]phenol was characterized by X-ray diffraction, IR and electronic spectroscopy. The title compound prefers enol form in solid state as to X-ray and IR results. UV-Vis spectra of the title compound were recorded in various solvents. The results show that the molecule exists only enol form even in solvent media. Electronic structure and spectroscopic properties of title compound were investigated from calculative point of view. DFT/B3LYP optimization was performed based on X-ray Geometry applying 6-311 G(d,p) basis set. TD-DFT calculations starting from optimized geometry were carried out in both gas and solution phase to calculate excitation energies of enol and keto tautomers. Vibrational frequency analysis was performed at the optimized geometry with the same level of theory. (c) 2009 Elsevier B.V. All rights reserved.
Açıklama
Anahtar Kelimeler
Schiff Base, X-ray analysis, IR and UV-Vis spectroscopy, Molecule orbitals, Tautomerism, Computational study
Kaynak
Journal of Molecular Structure
WoS Q Değeri
Q2
Scopus Q Değeri
Q1
Cilt
963
Sayı
2-3
