CEQUINOR   05415
CENTRO DE QUIMICA INORGANICA "DR. PEDRO J. AYMONINO"
Unidad Ejecutora - UE
artículos
Título:
Vibrational and theoretical studies of a sesquiterpene lactone
Autor/es:
JOSE MOLINA; M FINETTI,; O. DIAZ; J. R. DE LA FUENTE; A.H.JUBERT
Revista:
Journnal Molecular Structure
Referencias:
Año: 2008 vol. 875 p. 493 - 500
Resumen:
Infrared vibrational spectrum of 11αH-dihydrozaluzanin E has been measured at
room temperature and it was analyzed theoretically by means of ab initio
calculations. The conformational space of the compound has been scanned using
molecular dynamics and complemented with functional density calculations that
optimize the geometry of the lowest-energy conformers of each species as
obtained in the simulations. The vibrational frequencies were assigned using
functional density calculations. The Molecular Electrostatic Potential Map (MEP)
was obtained and analyzed. Coupling constants were calculated at ab
initio level and by means of the Karplus-Calculator method and via the
MestRe-J Program, chemical shifts were also calculated at ab initio level
and all the results were compared with respect to experimental data. Conclusions
are reported on the stereochemistry of the molecule.