Experimental and quantum chemical computational study of (E)-1-[5-(3,4-dimethylphenyldiazenyl)-2-hydroxyphenyl]ethanone
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Tarih
2012
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Pergamon-Elsevier Science Ltd
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
In this work, the azo dye, (E)-1-[5-(3,4-dimethylphenyldiazenyl)-2-hydroxyphenyl]ethanone, has been synthesized and characterized by IR. and X-ray single-crystal determination. In the theoretical calculations, the stable structure geometry of the isolated molecule in gas phase was investigated under the framework of the density functional theory (B3LYP) with 6-31G (d, p). To designate lowest energy molecular conformation of the title molecule, the selected torsion angle was varied every 10 degrees and the molecular energy profile was calculated from - 180 degrees to +180 degrees. Besides, molecular electrostatic potential (MEP), frontier molecular orbitals (FMO) analysis, and thermodynamic properties were described from the computational process. In addition to these calculations, we were investigated solvent effects on the nonlinear optical properties (NLO) of the title compound. (C) 2012 Elsevier B.V. All rights reserved.
Açıklama
Anahtar Kelimeler
Crystal structure, Diazenyl, Density functional theory (DFT), Conformational analysis, Non-linear optical properties (NLO), Solvent media
Kaynak
Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy
WoS Q Değeri
Q1
Scopus Q Değeri
Q1
Cilt
93
