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

Büsra DereliMohammad R MomeniChristopher J Cramer
Published in: Inorganic chemistry (2018)
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.
Keyphrases
  • molecular dynamics
  • ionic liquid
  • electron transfer
  • molecular dynamics simulations
  • molecular docking
  • aqueous solution
  • metal organic framework
  • crystal structure
  • monte carlo