Density Functional Modeling of Ligand Effects on Electronic Structure and C-H Bond Activation Activity of Copper(III) Hydroxide Compounds

Büsra Dereli, Mohammad R. Momeni, Chris Cramer

Research output: Contribution to journalArticle

3 Scopus citations


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.

Original languageEnglish (US)
Pages (from-to)9807-9813
Number of pages7
JournalInorganic chemistry
Issue number16
StatePublished - Aug 20 2018


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