Theoretical Studies of Structure, Spectroscopy, and Properties of a New Hydrazine Derivative
Joint Authors
Dornapour, Elmira
Sahebalzamani, Hajar
Salimi, Farshid
Source
Issue
Vol. 2013, Issue 2013 (31 Dec. 2013), pp.1-6, 6 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2012-11-19
Country of Publication
Egypt
No. of Pages
6
Main Subjects
Abstract EN
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.
American Psychological Association (APA)
Sahebalzamani, Hajar& Salimi, Farshid& Dornapour, Elmira. 2012. Theoretical Studies of Structure, Spectroscopy, and Properties of a New Hydrazine Derivative. Journal of Chemistry،Vol. 2013, no. 2013, pp.1-6.
https://search.emarefa.net/detail/BIM-453033
Modern Language Association (MLA)
Sahebalzamani, Hajar…[et al.]. Theoretical Studies of Structure, Spectroscopy, and Properties of a New Hydrazine Derivative. Journal of Chemistry No. 2013 (2013), pp.1-6.
https://search.emarefa.net/detail/BIM-453033
American Medical Association (AMA)
Sahebalzamani, Hajar& Salimi, Farshid& Dornapour, Elmira. Theoretical Studies of Structure, Spectroscopy, and Properties of a New Hydrazine Derivative. Journal of Chemistry. 2012. Vol. 2013, no. 2013, pp.1-6.
https://search.emarefa.net/detail/BIM-453033
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-453033