Escolar Documentos
Profissional Documentos
Cultura Documentos
FT-Raman spectrum was taken using a Bruker RFS100/S FTR system and a D418-T
detector, with the sample excited by means of the 1064 nm line of a Nd:YAG laser. Infra red
spectrum was obtained by using an Equinox/55 (Bruker) Fourier Transformed Infra red
(FTIR) spectrometer.
The normal modes of vibrations were obtained using Density Functional Theory
(DFT) with B3LYP functional and 6-31 G(d,p) basis set.
Frequency calculations are valid only at stationary points on the potential energy surface.
We want a minimum generally, because the equilibrium structure for the lowest energy
conformation of ours molecule is a minimum.Thus, frequency calculations must be
performed on optimized structures.
Selected representations of atomic vibrations of C20H28O4
DITERPENOIDS
ωcalc=112 cm-1
ωcalc=1490 cm -1 ωcalc=1814 cm-1
Acknowledgments