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

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

Busra Dereli, Mohammad R. Momeni, Christopher J. Cramer and Univ. of Minnesota, Minneapolis, MN (United States)
Inorganic chemistry, Vol.57(16), pp.9807-9813
20/08/2018
DOI: https://doi.org/10.1021/acs.inorgchem.8b01530
PMID: 30070468

Abstract

Chemistry Chemistry, Inorganic & Nuclear Physical Sciences Science & Technology
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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