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

doi:10.1021/acs.inorgchem.8b01530

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

Chemistry (Twin Cities)

Research output: Contribution to journal › Article › peer-review

7 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 language	English (US)
Pages (from-to)	9807-9813
Number of pages	7
Journal	Inorganic chemistry
Volume	57
Issue number	16
DOIs	https://doi.org/10.1021/acs.inorgchem.8b01530
State	Published - 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.

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Copyright © 2018 American Chemical Society.

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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.",

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AU - Momeni, Mohammad R.

AU - Cramer, Chris

N1 - 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.

PY - 2018/8/20

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N2 - 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.

AB - 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.

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

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