Structure–function correlation of mononuclear nonheme copper(ii) compounds based on a ligand backbone effect and phenoxazinone synthase activity

Abstract

Mononuclear nonheme copper(II) compounds, [Cu(BQEN)(CH3CN)]2+ 1 and [Cu(BQPN)(CH3CN)]2+ 2 (BQEN = N,N’-dimethyl-N,N’-di(quinolin-8-yl)ethaneane-1,2-diamine; BQPN = N,N’-dimethyl-N,N’-di(quinolin-8-yl)propane-1,2-diamine) are synthesised and characterized by elemental analysis, ESI-MS, EPR and single crystal X-ray diffratrometry. Compound...

%VBur index and steric maps: from predictive catalysis to machine learning

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“…The scope of %V Bur parameter covers the whole range of reactions, including hydrogenation, 31,32 oxidation, [33][34][35] crosscoupling reactions, 36 polymerization, 29,37,38 among others.…”

Insight into the conformational selectivity of cobalt(iii) complexes with a tetradentate salen-type Schiff base ligand and their biorelevant catalysis: a combined experimental and theoretical study

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Triazine-based mononuclear copper(ii) cis-dichloro and dibromo complexes as functional biomimetic model systems for phenoxazinone synthase and catecholase activities

“…The obtained catalytic turnover (K cat ) values are found to be comparable with those in the literature reports (Chart 1 and Table 4). 6,27,29,[66][67][68][69][70][71][72][73][74][75][76][77] The superior activity of 2 can be explained by the fact of the larger ionic radius of bromine (4d) atom than that of chlorine (3d), which induces greater orbital mismatch in the Cu-Br bond than that in the Cu-Cl bond. Also, according to the spectrochemical series of ligands, chlorine is situated in a higher position than that of bromine, which suggests that chlorine can form a more low spin complex with the copper center in 1 than with bromine in 2.…”