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A DFT study of the G3-Factor and derivatives

Lacaze-Dufaure, Corinne and Najjar, Fadia and André-Barrès, Christiane A DFT study of the G3-Factor and derivatives. (2007) Journal of Molecular Structure THEOCHEM, vol. 803 (n° 1 - 3). pp. 17-21. ISSN 0166-1280

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Official URL: http://dx.doi.org/10.1016/j.theochem.2006.09.017

Abstract

We present theoretical studies of the G3-Factor and two derivatives, the methylated (G3Me) and the fluorinated (G3F) endoperoxides. These endoperoxides were previously tested as alternative drugs against the parasite causing malaria. They showed promisin activity.The geometry of each compound was optimized in its lowest singlet and triplet spin states at the B3LYP/6-311G* level of theory. It was followed by a NBO analysis. The ground state of the G-Factors is a singlet. The geometric parameters found by the DFT calculations are in agreement with available experimental results. The spin density distribution for the triplet state shows a biradical molecule. The singlet–triplet splitting is of 36.60, 33.96 and 34.09 kcal/mol (B3LYP/6-311G*) and of 36.07, 33.51 and 33.60 kcal/mol (B3LYP/6-311++G**) for the G3-Factor and the G3Me and G3F derivatives, respectively.

Item Type:Article
Additional Information:Thanks to Elsevier editor. The definitive version is available at http://www.sciencedirect.com The original PDF of the article can be found at Journal of Molecular Structure THEOCHEM website : http://www.sciencedirect.com/science/journal/01661280
Audience (journal):International peer-reviewed journal
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Institution: Université de Toulouse > Institut National Polytechnique de Toulouse - INPT
Université de Toulouse > Université Paul Sabatier-Toulouse III - UPS
French research institutions > Centre National de la Recherche Scientifique - CNRS
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Deposited By:Celine Cabaup

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