Artigo
Vibrational spectroscopy of the seselin crystal
Fecha
2007-12-01Registro en:
Journal of Raman Spectroscopy. Chichester: John Wiley & Sons Ltd, v. 38, n. 12, p. 1615-1621, 2007.
0377-0486
10.1002/jrs.1833
WOS:000252523800011
Autor
Universidade Federal do Ceará (UFC)
Univ Reg Cariri
Universidade Federal do Maranhão (UFMA)
Univ Fortaleza
Universidade Estadual Paulista (Unesp)
Resumen
Seselin, C14H12O3, is a coumarin which crystallizes in a monoclinic structure P2(1)/b(C-2h(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 (c) 2007 John Wiley & Sons, Ltd.