Zeyrek, Celal TuğrulAlpaslan, GökhanAlyar, HamitYıldız, MustafaDilek, NefiseÜnver, Hüseyin13.07.20192019-07-1613.07.20192019-07-1620150022-2860https://dx.doi.org/10.1016/j.molstruc.2015.02.001https://hdl.handle.net/20.500.12451/2464Synthesis, crystallographic characterization, spectroscopic (FT-IR) and density functional modelling studies of a new Schiff base E-2-ethoxy-4-[(4-ethoxyphenylimino)methyl]phenol C<inf>17</inf>H<inf>19</inf>NO<inf>3</inf> 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), B3LYP and B1B95 functional 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 calculations. The electronic properties of the title compound in solvent media were also examined using the DFT calculations. The potential energy surface (PES) scans about important torsion angles are performed by using B3LYP/6-311++G (d,p) level of theoretical approximation for the compound. The experimental (FT-IR) and calculated vibrational frequencies (using DFT calculations) of the title compound have been compared. The predicted NLO properties of the compound which calculated by the 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. © 2015 Elsevier B.V. All rights reserved.eninfo:eu-repo/semantics/closedAccessCrystal StructureDensity Functional TheoryFT-IRNonlinear Optical EffectsPES ScanSchiff BaseArticle1088142710.1016/j.molstruc.2015.02.001Q1