title: Theoretical modeling and experimental studies on N-n-decyl-2-oxo-5-nitro-1-benzylidene-methylamine.
abstract: The Schiff base compound, N-n-Decyl-2-oxo-5-nitro-1-benzylidene-methylamine, has been -synthesized and characterized by IR, electronic spectroscopy, and X-ray single-crystal determination. Molecular geometry from X-ray experiment of the title compound in the ground state have been compared using the Hartree-Fock (HF) and density functional method (B3LYP) with 6-31G(d) basis set. Calculated results show that density functional theory (DFT) at B3LYP/6-31G(d) level can well reproduce the structure of the title compound. To investigate the solvent effect for the atomic charge distributions of the title compound, self-consistent reaction field theory with Onsager reaction field model was used. In addition, DFT calculations of the title compound, molecular electrostatic potential and thermodynamic properties were performed at B3LYP/6-31G(d) level of theory.
authors.affiliation: Department of Physics, Ondokuz Mayis University, Kurupelit, Samsun, Turkey. htanak@omu.edu.tr
authors.forename: Hasan
authors.initials: H
authors.lastname: Tanak
authors.forename: Ferda
authors.initials: F
authors.lastname: Erşahin
authors.forename: Yavuz
authors.initials: Y
authors.lastname: Köysal
authors.forename: Erbil
authors.initials: E
authors.lastname: Ağar
authors.forename: Samil
authors.initials: S
authors.lastname: Işik
authors.forename: Metin
authors.initials: M
authors.lastname: Yavuz