FTIR, FT-Raman spectra and ab initio, DFT vibrational analysis of 2,4-dinitrophenylhydrazine. 2007

N Sundaraganesan, and S Ayyappan, and H Umamaheswari, and B Dominic Joshua
Department of Physics (Engg.), Annamalai University, Annamalai Nagar 608002, India. sundaraganesan_n2003@yahoo.co.in

The FTIR and FT-Raman spectra of 2,4-dinitrophenylhydrazine (2,4-DNPH) has been recorded in the region 4000-400 and 3500-50cm-1, respectively. The optimized geometry, frequency and intensity of the vibrational bands of 2,4-DNPH were obtained by the ab initio and density functional theory (DFT) levels of theory with complete relaxation in the potential energy surface using 6-31G(d,p) and 6-311G(d,p) basis sets. 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.

UI MeSH Term Description Entries
D008958 Models, Molecular Models used experimentally or theoretically to study molecular shape, electronic properties, or interactions; includes analogous molecules, computer-generated graphics, and mechanical structures. Molecular Models,Model, Molecular,Molecular Model
D006834 Hydrazines Substituted derivatives of hydrazine (formula H2N-NH2). Hydrazide
D013059 Spectrum Analysis, Raman Analysis of the intensity of Raman scattering of monochromatic light as a function of frequency of the scattered light. Raman Spectroscopy,Analysis, Raman Spectrum,Raman Optical Activity Spectroscopy,Raman Scattering,Raman Spectrum Analysis,Scattering, Raman,Spectroscopy, Raman
D015394 Molecular Structure The location of the atoms, groups or ions relative to one another in a molecule, as well as the number, type and location of covalent bonds. Structure, Molecular,Molecular Structures,Structures, Molecular
D017550 Spectroscopy, Fourier Transform Infrared A spectroscopic technique in which a range of wavelengths is presented simultaneously with an interferometer and the spectrum is mathematically derived from the pattern thus obtained. FTIR,Fourier Transform Infrared Spectroscopy,Spectroscopy, Infrared, Fourier Transform

Related Publications

N Sundaraganesan, and S Ayyappan, and H Umamaheswari, and B Dominic Joshua
December 2006, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy,
N Sundaraganesan, and S Ayyappan, and H Umamaheswari, and B Dominic Joshua
June 2006, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy,
N Sundaraganesan, and S Ayyappan, and H Umamaheswari, and B Dominic Joshua
November 2005, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy,
N Sundaraganesan, and S Ayyappan, and H Umamaheswari, and B Dominic Joshua
March 2007, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy,
N Sundaraganesan, and S Ayyappan, and H Umamaheswari, and B Dominic Joshua
July 2009, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy,
N Sundaraganesan, and S Ayyappan, and H Umamaheswari, and B Dominic Joshua
June 2011, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy,
N Sundaraganesan, and S Ayyappan, and H Umamaheswari, and B Dominic Joshua
March 2008, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy,
N Sundaraganesan, and S Ayyappan, and H Umamaheswari, and B Dominic Joshua
November 2007, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy,
N Sundaraganesan, and S Ayyappan, and H Umamaheswari, and B Dominic Joshua
October 2011, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy,
N Sundaraganesan, and S Ayyappan, and H Umamaheswari, and B Dominic Joshua
December 2008, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy,
Copied contents to your clipboard!