Crystal structure and density functional theory study on structural properties and energies of a isonicotinohydrazide compound

Molecules. 2011 Sep 8;16(9):7715-24. doi: 10.3390/molecules16097715.

Abstract

An X-ray and a theoretical study of the structure of the isoniazid derivative N'-(4-dimethylaminobenzylidene)-isonicotinohydrazide monohydrate (1) are reported. In this work, we will report a combined experimental and theoretical study on the molecular structure, vibrational spectra and energies of N'-(4-dimethylaminobenzylidene)-isonicotinohydrazide monohydrate. The calculated parameters are in good agreement with the corresponding X-ray diffraction values. The FTIR spectrum in the range of 400-4000 cm-1 of N'-(4-dimethylaminobenzylidene)-isonicotinohydrazide monohydrate has been recorded. The molecular geometry and vibrational frequencies and energies in the ground state are calculated by using the DFT (B3LYP, PBE1PBE) methods with 6-311G** basis sets. The calculated HOMO and LUMO energies also confirm that charge transfer occurs within the molecule. The geometries and normal modes of vibrations obtained from B3LYP/PBE1PBE/6-311G** calculations are in good agreement with the experimentally observed data.

MeSH terms

  • Computer Simulation*
  • Crystallography, X-Ray
  • Fourier Analysis
  • Isoniazid / analogs & derivatives*
  • Isoniazid / chemistry*
  • Models, Chemical
  • Models, Molecular
  • Molecular Conformation
  • Spectroscopy, Fourier Transform Infrared
  • Thermodynamics

Substances

  • N'-(4-dimethylaminobenzylidene)isonicotinohydrazide monohydrate
  • Isoniazid