Related Experiment Video
Updated: Jun 24, 2026

Preparation and In Vivo Use of an Activity-based Probe for N-acylethanolamine Acid Amidase
Published on: November 23, 2016
Theoretical modeling and experimental studies on N-n-decyl-2-oxo-5-nitro-1-benzylidene-methylamine
Hasan Tanak1, Ferda Erşahin, Yavuz Köysal
1Department of Physics, Ondokuz Mayis University, Kurupelit, Samsun, Turkey. htanak@omu.edu.tr
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.
More Related Videos
07:38A General Method for Detecting Nitrosamide Formation in the In Vitro Metabolism of Nitrosamines by Cytochrome P450s
Published on: September 25, 2017
07:30A Direct, Regioselective and Atom-Economical Synthesis of 3-Aroyl-N-hydroxy-5-nitroindoles by Cycloaddition of 4-Nitronitrosobenzene with Alkynones
Published on: January 21, 2020
Related Concept Videos
Carboxylic Acids to Methylesters: Alkylation using Diazomethane
meta-Directing Deactivators: –NO2, –CN, –CHO, –⁠CO2R, –COR, –CO2H
2° Amines to N-Nitrosamines: Reaction with NaNO2
Electrophilic Aromatic Substitution: Nitration of Benzene
1° Amines to Diazonium or Aryldiazonium Salts: Diazotization with NaNO2 Mechanism
Aldehydes and Ketones with Amines: Enamine Formation Mechanism