Vibrational spectra of pilocarpine hydrochloride crystals

Abstract

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 C 11 H 17 N 2 O + 2 .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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“…A scaling factor of 0.952 was applied to correct DFT vibrational deviation, as discussed by Alecu, Zheng, Zhao, and Truhlar (2010). These calculations were simulated at vacuum conditions and without temperature effects, as this setup showed fairly good agreement between theoretical and experimental vibrational spectra for organic molecules (Bento et al, 2009;Cunha et al, 2012;Cunha et al, 2014;Marenich, Ho, Coote, Cramer, & Truhlar, 2014;Rocha et al, 2016;Véras et al, 2013).…”