Zeyrek, C. TuğrulDilek, NefiseYıldız, MustafaÜnver, Hüseyin2018-11-232018-11-232014Zeyrek, C. T. ... [ve arkadaşları]. (2014). Synthesis, structure, spectroscopic (FT-IR) and density functional modelling studies of 1-[(4-etohxyphenylimino)methyl]napthalen-2-ol. Molecular Physics, 112(19), 2557-2574.0026-8976http://kurumsalarsiv.tenmak.gov.tr/handle/20.500.12878/972Synthesis, crystallographic characterization, spectroscopic (FT-IR) and density functional modelling studies of the Schiff base 1-[(4-etohxyphenylimino)methyl]napthalen-2-ol (C19H17NO2) have been reported. The molecular structure obtained from X-ray single-crystal analysis of the investigated compound in the ground state has been compared using Hartree-Fock (HF) and density functional theory (DFT) with the 6-311++G(d,p) basis set. In addition to the optimized geometrical structures, atomic charges, molecular electrostatic potential (MEP), natural bond orbital (NBO), nonlinear optical (NLO) effects and thermodynamic properties of the compound have been investigated by using DFT. The experimental (FT-IR) and calculated vibrational frequencies (using DFT) of the title compound have been compared. The solvent effect was also investigated for obtained molecular energies and the atomic charge distributions of the compound. There exists a good correlation between experimental and theoretical data for enol-imine form of the compound. The predicted NLO properties of the compound which calculated by B3LYP method with 6-31G(d), 6-31+G(d,p), 6-31++G(d,p), 6-311+G(d) and 6-311++G(d,p) basis sets are greater than ones urea. The standard thermodynamic functions were obtained for the title compound with the temperature ranging from 200 to 450 K. Keywords:enginfo:eu-repo/semantics/openAccessSchiff baseSchiff bazıMolecular orbitalsMoleküler orbitallerDensity functional theoryYük yoğunluğu fonksiyoeneli teorisiEnol-imine formEnol imin formuNonlinear optical effects.Linera olmayan optiksel etkilerarticle1122557257419