1 article(s) from Caramella, Pierluigi
- Full Research Paper
- Published 11 Jul 2019
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Graphical Abstract
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Scheme 1: Oxidation of alkanes with RuO4.
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Scheme 2: Mechanisms for RuO4 oxidation of alkanes.
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Scheme 3: Oxidation of saturated five-membered (hetero)cyclic compounds.
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Scheme 4: Rate-limiting step for the oxidation of cyclopentane (R1), tetrahydrofuran (R2) and tetrahydrothiop...
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Figure 1: Optimized (B3LYP-d3bj/Def2SVP/cpcm=MeCN) geometries of transition structures corresponding to the o...
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Figure 2: ELF analysis for the oxidation of cyclopentane (R1). Left: evolution of the electron population alo...
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Figure 3: ELF analysis for the oxidation of tetrahydrofuran (R2, A) and tetrahydrothiophene (R3, B). Left: ev...
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Figure 4: ELF assignment of electrons to the Ru environment. C(Ru) corresponds to a monosynaptic core basin a...
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Scheme 5: Rate-limiting step for the oxidation of N-methyl- and N-benzylpyrrolidines R4 and R5, respectively.
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Figure 5: Energy profile for the oxidation of R4 and R5. Relative energies, calculated at the B3LYP-d3bj/Def2...
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Figure 6: Optimized (B3LYP-d3bj/Def2SVP/cpcm=water) transition structures for the oxidation of R4 and R5.
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