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- W2138582177 abstract "Copper−dioxygen (CuO2) adducts are frequently proposed as intermediates in enzymes, yet their electronic and vibrational structures have not always been understood. [Cu(η1-O2)TMG3tren]+ (TMG3tren = 1,1,1-tris{2-[N2-(1,1,3,3-tetramethylguanidino)]ethyl}amine) features end-on (η1) O2 coordination in the solid state. Described here is an investigation of the compound's solution properties by nuclear magnetic resonance spectroscopy, density functional calculations, and oxygen isotope effects. The study yields two major findings. First, [Cu(η1-O2)TMG3tren]+ is paramagnetic due to a triplet electronic structure; this is in contrast to other copper compounds where O2 is bound in a side-on manner. Second, the oxygen equilibrium isotope effect upon O2 binding to copper(I) (18O EIE ≡ K(16O16O)/K(16O18O) = 1.0148 ± 0.0012) is significantly larger than those determined for iron and cobalt η1-O2 adducts. This result is suggested to reflect greater ionic (CuII−O2-I) character within the valence bond description. A revised interpretation of the physical origins of the 18O EIEs upon O2 binding to redox metals is also advanced along with experimental data that should be used as benchmarks for interpreting 18O kinetic isotope effects upon enzyme reactions." @default.
- W2138582177 created "2016-06-24" @default.
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- W2138582177 creator A5048985028 @default.
- W2138582177 creator A5074794347 @default.
- W2138582177 date "2007-10-26" @default.
- W2138582177 modified "2023-10-11" @default.
- W2138582177 title "Isotopic Probing of Molecular Oxygen Activation at Copper(I) Sites" @default.
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- W2138582177 doi "https://doi.org/10.1021/ja074620c" @default.
- W2138582177 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/17960903" @default.
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