Intrinsic electronic reorganization energy in the electron transfer from substituted N,N-dimethylanilines to phthalimide N-oxyl radical
作者： Eduardo Chamorro , Jorge Bessolo , Mario Duque-Noreña , Patricia Pérez
DOI: 10.1016/J.CPLETT.2012.03.007
关键词: Interaction energy 、 Electron transfer 、 Reagent 、 Density functional theory 、 Context (language use) 、 Photochemistry 、 Kinetic energy 、 Chemistry 、 Substituent 、 Phthalimide 、 Computational chemistry
摘要: Abstract The usefulness of global descriptors based on the density functional theory framework has been discussed in context electron transfer reactions. A simple relationship between vertical electronic energy associated to complete ET process and change interaction D – couple reagents (i.e., assorted hardness ), provides an immediate connection intrinsic reorganization reaction process. Theoretical results for recently proposed from substituted N , -dimethylanilines phthalimide -oxyl radical, are agreement with kinetic substituent effects experimentally available evidence.
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