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

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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

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Solvation
Hydrocarbons
hydroxides
Electronic structure
Copper
Hydrogen
Chemical activation
activation
electronic structure
Ligands
copper
Atoms
ligands
Substrates
solvation
hydrogen atoms
pyridines
reactivity
hydrocarbons
atoms

PubMed: MeSH publication types

  • Journal Article

Cite this

Density Functional Modeling of Ligand Effects on Electronic Structure and C-H Bond Activation Activity of Copper(III) Hydroxide Compounds. / Dereli, Büsra; Momeni, Mohammad R.; Cramer, Chris.

In: Inorganic Chemistry, Vol. 57, No. 16, 20.08.2018, p. 9807-9813.

Research output: Contribution to journalArticle

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