Crystal Structure and Density Functional Theory Study on Structural Properties and Energies of a Isonicotinohydrazide Compound

Hajar Sahebalzamani, Nina Khaligh, Shahriar Ghammamy, Farshid Salimi, Kheyrollah Mehrani
2011 Molecules  
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
more » ... 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.
doi:10.3390/molecules16097715 pmid:21904271 fatcat:3w357ayndvfgddqgd5rclu5g5q