Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2006-05-15

Fourier transform-infrared and Raman spectra, ab initio calculations and assignments for 6-methyl-4-bromomethylcoumarin.

Veenasangeeta Sortur, Jayashree Yenagi, J Tonannavar, V B Jadhav, M V Kulkarni

Index: Spectrochim. Acta. A. Mol. Biomol. Spectrosc. 64(2) , 301-7, (2006)

Full Text: HTML

Abstract

Fourier transform-infrared (4000-400 cm-1) and Raman (3500-50 cm-1) spectral measurements have been made for 6-methyl-4-bromomethylcoumarin. Equilibrium structures, harmonic vibrational frequencies, infrared intensities, and depolarization ratios have been computed at RHF/6-31G* and B3LYP/6-31G* levels of theory. Twisting CH2Br moiety in the geometry optimization leads to the most stable conformer lacking symmetry (C1). This is reflected in the richness of bands in the experimental spectra. A complete assignments of the bands, aided by the ab initio calculations, has been proposed for the 6-methyl-4-bromomethylcoumarin. Due to lack of symmetry, several normal vibrations have been found to be mixed ones.

Related Compounds

  • 6-Methylcoumarin

Related Articles:

Non-animal photosafety screening for complex cosmetic ingredients with photochemical and photobiochemical assessment tools.

2015-08-01

[Regul Toxicol Pharmacol 72 , 578-85, (2015)]

A kinetic study of the main guaco metabolites using syrup formulation and the identification of an alternative route of coumarin metabolism in humans.

2015-01-01

[PLoS ONE 10(3) , e0118922, (2015)]

Stable isotope labeling method for the investigation of protein haptenation by electrophilic skin sensitizers.

2014-11-01

[Toxicol. Sci. 142(1) , 239-49, (2014)]

Perfume dermatitis.

1985-01-01

[J. Am. Acad. Dermatol. 12(1 Pt 1) , 1-9, (1985)]

Phosphorylation of histone H2AX is a powerful tool for detecting chemical photogenotoxicity.

2011-06-01

[J. Invest. Dermatol. 131(6) , 1313-21, (2011)]

More Articles...