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Theoretical and vibrational spectral investigation of sodium salt of acenocoumarol
Author(s) -
Joe I. Hubert,
Kostova Irena,
Ravikumar C.,
Amalanathan M.,
Cîntǎ Pînzaru Simona
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.2226
Subject(s) - natural bond orbital , hyperpolarizability , acenocoumarol , chemistry , raman spectroscopy , intramolecular force , hydrogen bond , density functional theory , molecule , salt (chemistry) , computational chemistry , stereochemistry , organic chemistry , optics , physics , medicine , polarizability , warfarin , cardiology , atrial fibrillation
The FT‐IR and FT‐Raman spectra of sodium salt of 4‐hydroxy‐3[1‐(4‐nitrophenyl)‐3‐oxobutyl]‐2 H ‐1‐benzopyran‐2‐one (acenocoumarol sodium salt) in solid phase have been recorded and analyzed. The optimization geometry, intramolecular hydrogen bonding, and harmonic vibrational wavenumbers of acenocoumarol sodium salt have been investigated with the help of B3LYP density functional theory (DFT) methods. The infrared and Raman spectra were predicted theoretically from the calculated intensities. Natural bond orbital (NBO) analysis indicates the presence of CH···O hydrogen bonding in the molecule. The first static hyperpolarizability of the molecule has been computed. Copyright © 2009 John Wiley & Sons, Ltd.