An article Investigating reactivity and electronic structure of copper(II)-polypyridyl complexes and hydrogen peroxide WOS:000605618300009 published article about ZETA VALENCE QUALITY; GAUSSIAN-BASIS SETS; COPPER(II) COMPLEXES; CATALYTIC MECHANISM; BETA-MONOOXYGENASE; OLEFIN EPOXIDATION; COMPOUND I; ATOMS LI; OXO; MONONUCLEAR in [Khazanov, Thomas M.; Botcha, Niharika Krishna; Mukherjee, Anusree] Univ Alabama, Dept Chem, 301 Sparkman Dr, Huntsville, AL 35899 USA; [Yergeshbayeva, Sandugash; Shatruk, Michael] Florida State Univ, Dept Chem & Biochem, Tallahassee, FL 32306 USA in 2021, Cited 88. The Name is Anthrone. Through research, I have a further understanding and discovery of 90-44-8. Application In Synthesis of Anthrone
This work presents a detailed study of the reactivity of three mononuclear Cu-II complexes supported by derivatives of the tetradentate ligand N,N’-bis(2-pyridylmethyl)-1,2-ethylenediamine (bispicen). The Cu-II complexes are capable of performing C – H bond activation in the presence of NEt3 and H2O2 through what has been proposed computationally to be a [CuO](+) intermediate. A wavefunction-based quantum chemical investigation into the electronic structure of the proposed [CuO](+) intermediate reveals a triplet ground state predominantly consistent with an S = 1/2 Cu-II center ferromagnetically coupled to an oxyl radical, though contributions from the corresponding biradicaloid CM-oxen resonance structure may be nontrivial. Furthermore, correlation of the electronic structure of the proposed intermediate with analogous high-valent metal-oxo species capable of olefin epoxidation suggests that the Cu-II complexes might be also capable of olefin epoxidation in the presence of NEt3 and H2O2. To test this hypothesis experimentally, the Cu-II complexes are treated with NEt 3 and H2O2 in the presence of alkene substrates, resulting in the formation of epoxides.
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Reference:
Thiomorpholine – Wikipedia,
,Thiomorpholine | C4H9NS – PubChem