title: 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.
abstract: 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 (β) by using the density functional theory.
authors.affiliation: Department of Science Education, Sinop University, Sinop 57000, Turkey. basak.kosar@gmail.com
authors.forename: Başak
authors.initials: B
authors.lastname: Koşar
authors.forename: Ciğdem
authors.initials: C
authors.lastname: Albayrak
authors.forename: Cem Cüneyt
authors.initials: CC
authors.lastname: Ersanlı
authors.forename: Mustafa
authors.initials: M
authors.lastname: Odabaşoğlu
authors.forename: Orhan
authors.initials: O
authors.lastname: Büyükgüngör
mesh_terms: D018360:Crystallography, X-Ray; D005021:Ethylamines / Q000737:chemistry*; D008958:Models, Molecular; D010636:Phenols / Q000737:chemistry*; D011522:Protons; D012545:Schiff Bases / Q000737:chemistry*; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared
chemical_list: C574422:(E)-5-(diethylamino)-2-((4-propylphenylimino)methyl)phenol; D005021:Ethylamines; D010636:Phenols; D011522:Protons; D012545:Schiff Bases