Experimental and quantum chemical computational study of (E)-1-[5-(3,4-dimethylphenyldiazenyl)-2-hydroxyphenyl]ethanone

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• 作者：Serap Yaz谋c谋^a ; ^{yserap@omu.edu.tr} ; Ç ; i臒dem Albayrak^b ; 陌smail Erdem G&uuml ; mr&uuml ; kç ; &uuml ; o臒lu^c ; 陌smet 艦enel^a ; Orhan B&uuml ; y&uuml ; kg&uuml ; ngö ; r^a
• 关键词：Crystal structure ; Diazenyl ; Density functional theory (DFT) ; Conformational analysis ; Non-linear optical properties (NLO) ; Solvent media
• 刊名：Spectrochimica Acta Part A ; Molecular and Biomolecular Spectroscopy
• 出版年：2012
• 期刊代码：99_13861425
• 类别：ch
• 出版时间：July, 2012
• 卷：93
• 期：Complete
• 页码：208-213
• 文件大小：605 K

摘要

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掳 and the molecular energy profile was calculated from 鈭?80掳 to +180掳. 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.