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Journal of Chemistry
Volume 2013 (2013), Article ID 187974, 6 pages
http://dx.doi.org/10.1155/2013/187974
Research Article

Theoretical Studies of Structure, Spectroscopy, and Properties of a New Hydrazine Derivative

Department of Chemistry, Faculty of Science, Ardabil Branch, Islamic Azad University, Ardabil, Iran

Received 26 June 2012; Revised 25 August 2012; Accepted 26 August 2012

Academic Editor: Liviu Mitu

Copyright © 2013 Hajar Sahebalzamani et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract

We will report a combined experimental and theoretical study on molecular structure, vibrational spectra, and energies of (E)-1-(2,4-dinitrophenyl)-2-[(4-methylphenyl)methylidene]hydrazine (1). The molecular geometry and vibrational frequencies and energies in the ground state are calculated by using HF and DFT levels of theory with 6-311G basis sets. The calculated HOMO and LUMO energies also confirm that charge transfer occurs within the molecule. The harmonic vibrational frequencies were calculated, and the scaled values have been compared with experimental FTIR and FT-Raman spectra. The observed and the calculated frequencies are found to be in good agreement. The experimental spectra also coincide satisfactorily with those of theoretically constructed bar-type spectrograms.