1 article(s) from Merino, Pedro
Oxidation of alkanes with RuO4.
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Mechanisms for RuO4 oxidation of alkanes.
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Oxidation of saturated five-membered (hetero)cyclic compounds.
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Rate-limiting step for the oxidation of cyclopentane (R1), tetrahydrofuran (R2) and tetrahydrothiop...
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Optimized (B3LYP-d3bj/Def2SVP/cpcm=MeCN) geometries of transition structures corresponding to the o...
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ELF analysis for the oxidation of cyclopentane (R1). Left: evolution of the electron population alo...
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ELF analysis for the oxidation of tetrahydrofuran (R2, A) and tetrahydrothiophene (R3, B). Left: ev...
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ELF assignment of electrons to the Ru environment. C(Ru) corresponds to a monosynaptic core basin a...
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Rate-limiting step for the oxidation of N-methyl- and N-benzylpyrrolidines R4 and R5, respectively.
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Energy profile for the oxidation of R4 and R5. Relative energies, calculated at the B3LYP-d3bj/Def2...
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Optimized (B3LYP-d3bj/Def2SVP/cpcm=water) transition structures for the oxidation of R4 and R5.
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Beilstein J. Org. Chem. 2019, 15, 1552–1562, doi:10.3762/bjoc.15.158
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