Next Article in Journal
Chemical Composition and Possible in Vitro Phytotoxic Activity of Helichrsyum italicum (Roth) Don ssp. italicum
Previous Article in Journal
Synthesis and Chemical Characterisation of Some New Diheteroaryl Thienothiophene Derivatives
Article Menu

Article Versions

Export Article

Open AccessArticle
Molecules 2011, 16(9), 7715-7724;

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

Department of Chemistry, Faculty of Science, Ardabil Branch, Islamic Azad University, Ardabil, Iran
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
PDF [604 KB, uploaded 18 June 2014]   |  


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

Graphical abstract

This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

Supplementary material


Share & Cite This Article

MDPI and ACS Style

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.

Show more citation formats Show less citations formats

Related Articles

Article Metrics

Article Access Statistics



[Return to top]
Molecules EISSN 1420-3049 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top