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Molecules 2011, 16(9), 7715-7724; doi:10.3390/molecules16097715

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

1, 1, 2,* , 1 and 1
1 Department of Chemistry, Faculty of Science, Ardabil Branch, Islamic Azad University, Ardabil, Iran 2 Department of Chemistry, Facutly of Science, Takestan Branch, Islamic Azad University, Takestan, Iran
* Author to whom correspondence should be addressed.
Received: 28 July 2011 / Revised: 3 September 2011 / Accepted: 3 September 2011 / Published: 8 September 2011
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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.
Keywords: isonicotinohydrazide; DFT; IR; HOMO; LUMO isonicotinohydrazide; DFT; IR; HOMO; LUMO
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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Sahebalzamani, H.; Khaligh, N.; Ghammamy, S.; Salimi, F.; Mehrani, K. Crystal Structure and Density Functional Theory Study on Structural Properties and Energies of a Isonicotinohydrazide Compound. Molecules 2011, 16, 7715-7724.

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