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Vibrational spectroscopy of the seselin crystal
Author(s) -
Bento R. R. F.,
Freire P. T. C.,
Lemos V.,
Teixeira A. M. R.,
Lima R. J. C.,
de Oliveira M. C. F.,
Mafezoli J.,
Mourão G. M. M. S.,
Pontes F. M.
Publication year - 2007
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.1833
Subject(s) - monoclinic crystal system , raman spectroscopy , wavenumber , chemistry , crystal (programming language) , molecule , crystallography , crystal structure , fourier transform , molecular vibration , density functional theory , spectral line , wave vector , molecular physics , computational chemistry , optics , physics , organic chemistry , programming language , quantum mechanics , astronomy , computer science
Seselin, C 14 H 12 O 3 , is a coumarin which crystallizes in a monoclinic structure P 2 1 / b ( C 2 h 5 ) with four molecules per unit cell. In a Fourier‐transform Raman spectroscopic study performed at room temperature, several normal modes were observed. Vibrational wavenumber and wave vector calculations using density functional theory were compared with experiment, which allowed the assignment of a number of normal modes of the crystal. Temperature‐dependent Raman spectra were recorded between 10 and 300 K. No anomalies were observed in the phonon spectra, indicating that the monoclinic structure remains stable. Copyright © 2007 John Wiley & Sons, Ltd.