Browsing by Author "45b6a60c-ce1b-41ff-9c52-d730361b67b5"
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Maulén Jara, Boris Eduardo (Universidad de Chile, 2019)The electron localization function (ELF) is a scalar field that accounts of the excess of electronic kinetic energy due to Pauli repulsion between electrons with the same spin. With this function, it is possible to divide ...
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Ormazábal-Toledo, Rodrigo; Richter, Sebastián; Robles Navarro, Andrés; Maulén Jara, Boris; Matute, Ricardo A.; Gallardo Fuentes, Sebastián (Royal Society of Chemistry, 2020)In this work we report a computational study about the aza-SNAr mechanism in fluorine- and chlorine-containing azines with the aim to unravel the physical factors that determine the reactivity patterns in these heterocycles ...