Listar por autoría "7b4aa785-de74-4971-af1a-aa3f619df082"
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A Combined Experimental and Theoretical Study of the Polar [3 + 2] Cycloaddition of Electrophilically Activated Carbonyl Ylides with Aldehydes and Imines
Bentabed-Ababsa, Ghenia; Derdour, Aicha; Roisnel, Thierry; Sáez Cases, José Antonio; Pérez, Patricia; Chamorro, Eduardo; Domingo, Luis R.; Mongin, Florence American Chemical Society (2009)Numerous 2,5-diaryl-1,3-dioxolane-4,4-dicarbonitriles and 2,4-diphenyl-1,3-oxazolidine-5,5-dicarbonitriles have been synthesized by [3 + 2] cycloaddition reactions between carbonyl ylides generated from epoxides and aldehydes ... -
Describing the molecular mechanism of organic reactions by using topological analysis of electronic localization function
Andres, Juan; Berski, Slawomir; Domingo, Luis R.; Polo Ortiz, Victoriano; Silvi, Bernard Bentham Science Publishers (2011)Here, we provide an essay on the analysis of the reaction mechanism at the molecular level; in particular, the evolution of the electron pair, as it is provided by the ELF, is used to decribe the reaction pathway. Then, ... -
Electronic fluxes during diels-alder reactions involving 1,2-Benzoquinones: mechanistic insights from the analysis of electron localization function and catastrophe theory
González Navarrete, Patricio; Domingo, Luis R.; Andres, Juan; Berski, Slawomir; Silvi, Bernard Wiley-Blackwell (2012)By means of the joint use of electron localization function (ELF) and Thom's catastrophe theory, a theoretical analysis of the energy profile for the hetero-Diels-Alder reaction of 4-methoxy-1,2-benzoquinone 1 and ... -
Formation of Pyrazol-1,3,4-Thiadiazoles through 1,3-Dipolar Cycloadditions of 3-Thioxo-[1,2,4]-Triazepin-5-one with Nitrilimines: An Experimental and Computational study
Esseffar, M.; El Messaoudi, M.; Azzouzi, S.; Jalal, R.; Sáez Cases, José Antonio; Domingo, Luis R.; Latorre, J.; Liu González, M. Wiley-Blackwell (2009)In this work the results of experimental and computational study of the title compounds and some ancillary compounds are reported. Two bicyclic pyrazol-1,3,4-thiadiazole derivatives were synthesized by reaction between ... -
Nature of the ring-closure process along the rearrangement of octa-1,3,5,7-tetraene to cycloocta-1,3,5-triene from the perspective of the electron localization function and catastrophe theory
Andres, Juan; Berski, Slawomir; Domingo, Luis R.; González Navarrete, Patricio Wiley-Blackwell (2012)We analyze the behavior of the energy profile of the ring-closure process for the transformation of (3Z,5Z)-octa-1,3,5,7-tetraene 5 to (1Z,3Z,5Z)-cycloocta-1,3,5-triene 6 through a combination of electron localization ... -
Understanding reaction mechanisms in organic chemistry from catastrophe theory applied to the electron localization function topology
Polo Ortiz, Victoriano; Andres, Juan; Berski, Slawomir; Domingo, Luis R.; Silvi, Bernard American Chemical Society (2008)Thomʼs catastrophe theory applied to the evolution of the topology of the electron localization function (ELF) gradient field constitutes a way to rationalize the reorganization of electron pairing and a powerful tool for ...