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• W2886051781 abstract "A series of Cu(III)-OH complexes supported by differently substituted bis(carboxamido)pyridine ligands is modeled to identify factors affecting electronic structure and hydrogen atom transfer reactivity. Activation of hydrocarbon substrates is inferred to be influenced by a combination of many factors, including overall charge state, counterion nature (when present), solvation, attractive and repulsive steric interactions, and quantum mechanical tunneling along the reaction coordinate." @default.
• W2886051781 created "2018-08-22" @default.
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• W2886051781 date "2018-08-02" @default.
• W2886051781 modified "2023-09-27" @default.
• W2886051781 title "Density Functional Modeling of Ligand Effects on Electronic Structure and C–H Bond Activation Activity of Copper(III) Hydroxide Compounds" @default.
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• W2886051781 doi "https://doi.org/10.1021/acs.inorgchem.8b01530" @default.
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