Abstract
Combined experimental and theoretical studies on molecular structure of the betulinic acid solvatomorph of ethanol, 2-butanol and isopropyl alcohol solvents, grown by recrystallization method, are reported. Theoretical investigations, in the frame of DFT, are done using the new method of the betulinic acid solvatomorph molecule extraction from the corresponding molecular crystal, based on typical fragmentation scheme and chemical connectivity. For all electrons, a localized basis set of Gaussian type functions TZVP and local gradient corrected functional BP86 were used. Good correlation was found between the calculated and experimental data. Slight differences in the lattice modes spectral range (0-200 cm-1) from experimental Raman spectra suggest slight differences in the crystalline network and highlight the powerful Raman approach in evidencing BA pseudo-polymorphs or solvatomorphs. Data obtained suggest that incorporated solvents to the solvates generaly induced changes in crystal symmetry, intermolecular arrangements, stoichiometry and hydrogen bonding interactions of the analysed solvatomorphs.
Highlights
Combined experimental and theoretical studies on molecular structure of the betulinic acid solvatomorph of ethanol, 2-butanol and isopropyl alcohol solvents, grown by recrystallization method, are reported
We provide a deeper insight, compared with the reports of Wang et al (2014) [13], into the recrystallization grown, molecular structure of BA-EtOH, BA- IPA, BA-2BUT solvatomorphs along the pure BA and complete theoretical and experimental study of their vibrational FT-IR and FT-Raman spectra
Experimental FT-IR spectra for three solvates of betulinic acid compared with pure betulinic acid spectrum, is given in figure 2
Summary
Combined experimental and theoretical studies on molecular structure of the betulinic acid solvatomorph of ethanol, 2-butanol and isopropyl alcohol solvents, grown by recrystallization method, are reported. Theoretical investigations, in the frame of DFT, are done using the new method of the betulinic acid solvatomorph molecule extraction from the corresponding molecular crystal, based on typical fragmentation scheme and chemical connectivity. Data obtained suggest that incorporated solvents to the solvates generaly induced changes in crystal symmetry, intermolecular arrangements, stoichiometry and hydrogen bonding interactions of the analysed solvatomorphs. Based on such approach, reliable characterization of BA and its derivatives has been reported [15,16,17,18,19,20]
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