Tanak, HasanErsahin, FerdaKoysal, YavuzAgar, ErbilIsik, SamilYavuz, Metin2025-03-232025-03-2320091610-29400948-5023https://doi.org/10.1007/s00894-009-0492-3https://hdl.handle.net/11486/6966The 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.eninfo:eu-repo/semantics/closedAccessDensity functional theoryHartree-FockElectronic absorption spectraMolecular electrostatic potentialSchiff baseVibrational assignmentArticle15101281129010.1007/s00894-009-0492-3193336282-s2.0-68949193000Q2WOS:000268790900014Q3