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- W2033973504 abstract "The initial interaction between substrate and catalyst in the oxidation of alcohols by an octahedral Ru(IV)–oxo complex, cis-[Ru(HNCH—HCNH)2(NH3)(O)]2+, was researched using the INDO/1 method. Activation of the C—H bond, of the alcohol, by the oxo oxygen of the Ru(IV)–oxo complex was explored by the construction of two potential energy surfaces. First, the energetics for a triangular C—H—Oxo interaction geometry was subject to calculation and found to be repulsive at all distances. Second, the linear C—H—Oxo interaction geometry was probed and found to be more favorable than the triangular geometry. A loosely bound intermediate, corresponding to an ion(RuN5O2+)–molecule(ROH) complex and resembling a hydrogen-bonded species, was isolated on the linear potential energy surface. Several degrees of freedom for the linear ion-molecule minimum were studied in an attempt to reduce the oxo—H distance to a covalent value, all of which led to large increases in the total energy. Inner-sphere coordination shell expansion of the Ru–oxo catalyst was also considered. Three seven-coordinate structures—the pentagonal bipyramid, the capped octahedron, and the capped trigonal prism—were studied. The energetic and electronic similarity of seven-coordinate complexes, and lower calculated energy of activation (9.6 vs. 15.6 kcal mol–1), led us to only investigate the bonding of methanol to the pentagonal bipyramidal precursor in depth. The bonding of the pentagonal bipyramidal precursor with the oxygen atom of methanol leads to a decrease in the total energy as the metal–oxygen distance decreases, until a covalently bound species is formed. The subsequent conversion of the coordinated methanol to carbonyl products is considered in qualitative terms." @default.
- W2033973504 created "2016-06-24" @default.
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- W2033973504 date "2009-06-19" @default.
- W2033973504 modified "2023-09-26" @default.
- W2033973504 title "A molecular orbital investigation of ru-oxo-catalyzed alcohol oxidations" @default.
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- W2033973504 doi "https://doi.org/10.1002/qua.560360851" @default.
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