Molecular structure, spectroscopic investigations, second-order nonlinear optical properties and intramolecular proton transfer of (E)-5-(diethylamino)-2-[(4-propylphenylimino)methyl]phenol: A combined experimental and theoretical study

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• 作者：Ba艧ak Ko艧ar^a ; ^{basak.kosar@gmail.com} ; ^{bkosar@sinop.edu.tr} ; Ç ; i臒dem Albayrak^a ; Cem Cü ; neyt Ersanl谋^b ; Mustafa Odaba艧o臒lu^c ; Orhan Bü ; yü ; kgü ; ngö ; r^d
• 关键词：Density functional theory ; Crystal structure ; Second-order non-linear optical properties ; Intramolecular proton transfer ; IR and UV&ndash ; vis spectra ; Schiff base
• 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：1-9
• 文件大小：863 K

摘要

This work presents a combined experimental and theoretical study on an ortho-hydroxy Schiff base compound, (E)-5-(diethylamino)-2-[(4-propylphenylimino)methyl]phenol. The crystal structure and spectroscopic properties of the compound have been determined by using X-ray diffraction, IR and UV-vis spectroscopy techniques. The electronic structure, vibrational frequencies and electronic absorption spectra have been investigated from the calculative point of view. A relaxed potential energy surface scan has been performed based on the optimized geometry of OH tautomeric form to describe the potential energy barrier belonging to intramolecular proton transfer and to observe the effects of transfer on the molecular geometry. The second-order nonlinear optical properties have been investigated based on the first static hyperpolarizability (尾) by using the density functional theory.