Listar por autoría "92b5d7be-57f5-480c-b456-fea7268ec4b5"
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A theoretical study on the decomposition mechanism of artemisinin
Moles Tena, Pamela; Oliva, Mónica; Safont Villarreal, Vicent Sixte Elsevier (2008-09)A theoretical study on the artemisinin decomposition mechanism is reported. The suggested pathways have been reproduced and the appearance of the final products can be explained in a satisfactory way. In addition, several ... -
A Topological Study of the Decomposition of 6,7,8-Trioxabicyclo[3.2.2]nonane Induced by Fe(II): Modeling the Artemisinin Reaction with Heme
Moles Tena, Pamela; Oliva, Mónica; Sánchez González, Ángel; Safont Villarreal, Vicent Sixte American Chemical Society (2010)We report a theoretical study on the electronic and topological aspects of the reaction of dihydrated Fe(OH)2 with 6,7,8-trioxabicyclo[3.2.2]nonane, as a model for the reaction of heme with artemisinin. A comparison is ... -
Molecular recognition in Mn-catalyzed C–H oxidation. Reaction mechanism and origin of selectivity from a DFT perspective
Balcells, David; Moles Tena, Pamela; Blakemore, James D.; Raynaud, Christophe; Brudvig, Gary W.; Crabtree, Robert H.; Eisenstein, Odile Royal Society of Chemistry (2009)Experimental studies have shown that the C–H oxidation of Ibuprofen and methylcyclohexane acetic acid can be carried out with high selectivities using [(terpy’)Mn(OH2)(μ-O)2Mn(OH2)(terpy’)]3+ as catalyst, where terpy’ is ... -
Topological Study of the Late Steps of the Artemisinin Decomposition Process: Modeling the Outcome of the Experimentally Obtained Products
Moles Tena, Pamela; Safont Villarreal, Vicent Sixte; Oliva, Mónica ACS (2010-12)By using 6,7,8-trioxabicyclo[3.2.2]nonane as the artemisinin model and dihydrated Fe(OH)2 as the heme model, we report a theoretical study of the late steps of the artemisinin decomposition process. The study offers two ...