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- W3157409915 abstract "Abstract Biological oxygenation catalyzed by copper‐containing enzymes involves a dicopper O 2 adduct as the key intermediate. Significant insights were offered by the trans ‐1,2‐peroxodicopper intermediates. To understand the activity of the trans ‐1,2‐peroxodicopper intermediate in the oxygenation, a series of hydrogen‐bond‐assisted Cu I (L)−Cl and trans ‐1,2‐peroxodicopper complexes [Cu 2 −O 2 ] 2+ were investigated by DFT computations. A reasonable two‐parameter structure‐activity model (R 2 =0.8611) and a three‐parameter structure‐activity model (R 2 =0.8773) for chloride dissociation (ΔG 1 RXN ) were established. The critical intramolecular out‐sphere hydrogen bonds assist the formation of stable trans ‐1,2‐peroxodicopper complexes, which overcome the steric hindrances and electrostatic repulsion. An acceptable two‐parameter structure‐activity model (R 2 =0.7051) for O 2 binding (ΔG 2 RXN ) was obtained. The fundamental structure‐activity interpretation of the hydrogen bonding interactions provides an insight into the modelling of trans ‐1,2‐peroxodicopper mimics." @default.
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- W3157409915 date "2021-05-17" @default.
- W3157409915 modified "2023-10-17" @default.
- W3157409915 title "Theoretical Investigation of Hydrogen‐Bond‐Assisted Tetradentate N4 Copper(I) Chloride and trans ‐1,2‐Peroxodicopper Complexes" @default.
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- W3157409915 doi "https://doi.org/10.1002/ejic.202100178" @default.
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