title: Crystal structure and density functional theory study on structural properties and energies of a isonicotinohydrazide compound.
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.
authors: Department of Chemistry, Faculty of Science, Ardabil Branch, Islamic Azad University, Ardabil, Iran.
authors: Hajar
authors: H
authors: Sahebalzamani
authors: Nina
authors: N
authors: Khaligh
authors: Shahriar
authors: S
authors: Ghammamy
authors: Farshid
authors: F
authors: Salimi
authors: Kheyrollah
authors: K
authors: Mehrani
mesh_terms: D003198:Computer Simulation; D018360:Crystallography, X-Ray; D005583:Fourier Analysis; D007538:Isoniazid / Q000031:analogs & derivatives* / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D017550:Spectroscopy, Fourier Transform Infrared; D013816:Thermodynamics
chemical_list: C568722:N'-(4-dimethylaminobenzylidene)isonicotinohydrazide monohydrate; D007538:Isoniazid