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 journalArticlepeer-review

3 Scopus citations

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.

Original languageEnglish (US)
Pages (from-to)9807-9813
Number of pages7
JournalInorganic chemistry
Volume57
Issue number16
DOIs
StatePublished - Aug 20 2018

Bibliographical note

Funding Information:
This work was supported as part of the Inorganometallic Catalyst Design Center, an EFRC funded by the Department of Energy, Office of Basic Energy Sciences (DE-SC0012702). We thank also the Minnesota Supercomputing Institute at the Univ. of Minnesota for providing resources that contributed to the research results reported in this paper.

Publisher Copyright:
Copyright © 2018 American Chemical Society.

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