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Vibrational spectra and scaled quantum chemical studies of the structure of Martius yellow sodium salt monohydrate
Author(s) -
Snehalatha M.,
Ravikumar C.,
Joe I. Hubert,
Jayakumar V. S.
Publication year - 2009
Publication title -
journal of raman spectroscopy
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.748
H-Index - 110
eISSN - 1097-4555
pISSN - 0377-0486
DOI - 10.1002/jrs.2244
Subject(s) - intramolecular force , raman spectroscopy , chemistry , natural bond orbital , hydrogen bond , density functional theory , infrared spectroscopy , spectral line , salt (chemistry) , infrared , computational chemistry , sodium , molecule , analytical chemistry (journal) , stereochemistry , organic chemistry , physics , optics , astronomy
The FT‐IR and Raman spectra of Martius Yellow sodium salt Monohydrate (MYM) [2, 4‐dinitro‐1‐naphthol sodium salt] in solid‐phase have been measured. The geometry, intramolecular hydrogen bonding and harmonic vibrational wavenumbers of MYM have been investigated with the help of B3LYP density functional theory (DFT) methods. The detailed interpretation of the vibrational spectra has been carried out with the aid of normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology (SQMFF). The existence of intramolecular CH···O improper, blue‐shifted hydrogen bonding was investigated by means of the NBO analysis. The infrared and Raman spectra were predicted theoretically from the calculated intensities. The observed and the calculated spectra were found to be in good agreement. Copyright © 2009 John Wiley & Sons, Ltd.