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Volumn 131, Issue 41, 2009, Pages 14703-14712

Computational studies of the relative rates for migratory insertions of alkenes into square-planar, methyl, -amido, and -hydroxo complexes of rhodium

Author keywords

[No Author keywords available]

Indexed keywords

AGOSTIC INTERACTIONS; ALKENE INSERTION; BADER'S ATOMS; BOND ORDERS; BRANCHED ALKANES; CARBON BOND; COMPUTATIONAL STUDIES; DFT CALCULATION; HYDROXO COMPLEXES; INSERTION PRODUCTS; LOCALIZED MOLECULAR ORBITALS; METAL-OXYGEN BONDS; METALLACYCLES; MIGRATORY INSERTION; NITROGEN BONDS; O-H BOND; RELATIVE RATES; RELATIVE STABILITIES; RHODIUM COMPLEXES; TRANSITION STATE;

EID: 70350057068     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja901945b     Document Type: Article
Times cited : (36)

References (107)
  • 47
    • 70350078386 scopus 로고    scopus 로고
    • note
    • 3RhMe does not form products from insertion of propene or styrene.
  • 66
    • 0038626673 scopus 로고    scopus 로고
    • All calculations were carried out with the Gaussian 03 program: Frisch, M. J.; revision C.02; Gaussian Inc.: Wallingford, CT, See the Supporting Information for the full reference
    • All calculations were carried out with the Gaussian 03 program: Frisch, M. J.; Gaussian 03, revision C.02; Gaussian Inc.: Wallingford, CT, 2004. See the Supporting Information for the full reference.
    • (2004) Gaussian 03
  • 95
    • 70350049793 scopus 로고    scopus 로고
    • note
    • These values are consistent with measurable barriers for rotations of coordinated olefins in square-planar Rh(I) complexes. See refs 96-100.
  • 102
    • 70350052070 scopus 로고    scopus 로고
    • note
    • 3, the methyl group of the propene ligand is oriented away from the rhodiumbound methyl group in the most stable isomer. For the complex in which X = NH or OH, the methyl group of the propene ligand is oriented away from the rhodium-bound X group in the most stable isomer. The relative energies in Scheme 3 are reported in the lowest energy form of the propene complexes in each case. The higher energy olefin complexes lie 1.3-2.0 kcal/mol higher in enthalpy and 1.2-1.9 kcal/mol higher in free energy.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.