Solid-state 13C NMR and molecular modeling studies of acetyl aleuritolic acid obtained from Croton cajucara Benth

Autor:	Angelo C. Pinto, Rosane A. S. San Gil, Maria Aparecida Medeiros Maciel, Tereza Neuma de Castro Dantas, F. E. S. Gomes, Ricardo Bicca de Alencastro, Magaly Girão Albuquerque
Rok vydání:	2008
Předmět:	Phase transition Molecular model Organic Chemistry Analytical chemistry Carbon-13 NMR Analytical Chemistry Inorganic Chemistry chemistry.chemical_compound Differential scanning calorimetry chemistry Polymorphism (materials science) Acetone Physical chemistry Molecule Croton cajucara Spectroscopy
Zdroj:	Journal of Molecular Structure. 885:82-88
ISSN:	0022-2860
DOI:	10.1016/j.molstruc.2007.10.018
Popis:	Solid-state 13C nuclear magnetic resonance (13C NMR) with magic-angle spinning (MAS) and with cross-polarization and magic-angle spinning (CP/MAS) spectra, and differential scanning calorimetry (DSC) techniques were used to obtain structural data from a sample of acetyl aleuritolic acid (AAA) extracted from the stem bark of Croton cajucara Benth. (Euphorbiaceae) and recrystallized from acetone. Since solid-state 13C NMR results suggested the presence of more than one molecule in the unitary cell for the AAA, DSC analysis and molecular modeling calculations were used to access this possibility. The absence of phase transition peaks in the DSC spectra and the dimeric models of AAA simulated using the semi-empirical PM3 method are in agreement with that proposal.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::d091c6cdf94b4acc3ab7e2bf0bbcef7b https://doi.org/10.1016/j.molstruc.2007.10.018 Zobrazit plný text záznamu Full Text from ScienceDirect