Vibrational spectra of pilocarpine hydrochloride crystals

AUTOR(ES)

Bento, R.R.F., Freire, P.T.C., Teixeira, A.M.R., Silva, J.H., Lima Jr., J.A., Oliveira, M.C.F. de, Andrade-Neto, M., Romero, N.R., Pontes, F.M.

FONTE

Brazilian Journal of Physics

DATA DE PUBLICAÇÃO

2009-03

RESUMO

Pilocarpine is a natural substance with potential application in the treatment of several diseases. In this work Fourier Transform (FT)-Raman spectrum and the Fourier Transform infra red (FT-IR) spectrum of pilocarpine hydrochloride C11H17N2O2+.Cl- were investigated at 300 K. Vibrational wavenumber and wave vector have been predicted using density functional theory (B3LYP) calculations with the 6-31 G(d,p) basis set. A comparison with experiment allowed us to assign most of the normal modes of the crystal.

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