How Do Quantum Chemical Descriptors Shape the Hydrogen Atom Abstraction Reactivity in Cupric-superoxo Species? A Combined DFT and Machine Learning Perspective
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DOI: 10.1039/d4qi00701h
Abstract: Oxygen activation, a crucial function performed by enzymes, prompts the synthesis of biomimetic models to investigate structure-activity relationships, with a particular focus on metal-superoxo species resulting from O2 interaction with... read more here.
Keywords: descriptors shape; shape hydrogen; chemical descriptors; superoxo ... See more keywords