Kosar, BasakAlbayrak, CigdemErsanli, Cem CuneytOdabasoglu, MustafaBuyukgungor, Orhan2025-03-232025-03-2320121386-14251873-3557https://doi.org/10.1016/j.saa.2012.03.004https://hdl.handle.net/11486/6073This 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 (beta) by using the density functional theory. (C) 2012 Elsevier B.V. All rights reserved.eninfo:eu-repo/semantics/closedAccessDensity functional theoryCrystal structureSecond-order non-linear optical propertiesIntramolecular proton transferIR and UV-vis spectraSchiff baseArticle931910.1016/j.saa.2012.03.004224657622-s2.0-84860165130Q1WOS:000303956500001Q1