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Volumn 27, Issue 12, 2008, Pages 2873-2876

Influence of the nature of the ligand on dirhodium(II) carbene species: A theoretical analysis

Author keywords

[No Author keywords available]

Indexed keywords

CARBOXYLATION; ELECTRIC NETWORK ANALYSIS; ELECTRONIC STRUCTURE; METALS; MIXING; ORBITAL TRANSFER; RHODIUM; RHODIUM COMPOUNDS;

EID: 47249154015     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om800089k     Document Type: Article
Times cited : (22)

References (28)
  • 1
    • 33845532561 scopus 로고    scopus 로고
    • and references therein
    • Doyle, M. P. J. Org. Chem. 2006, 71, 9253-9260, and references therein.
    • (2006) J. Org. Chem , vol.71 , pp. 9253-9260
    • Doyle, M.P.1
  • 6
    • 0001403071 scopus 로고    scopus 로고
    • Jacobsen, E. N, Pfaltz, A, Yamamoto, H, Eds, Springer-Verlag: Berlin
    • (e) Pfaltz, A. In Comprehensive Asymmetric Catalysis; Jacobsen, E. N., Pfaltz, A., Yamamoto, H., Eds.; Springer-Verlag: Berlin, 1999; Vol. II, p 513.
    • (1999) Comprehensive Asymmetric Catalysis , vol.2 , pp. 513
    • Pfaltz, A.1
  • 8
    • 52849093599 scopus 로고    scopus 로고
    • The influence of ligands on dirhodium(II) on reactivity and selectivity in metal carbene reactions
    • Carlin, K. D, Ed, Wiley: New York
    • Doyle, M. P.; Ren, T., The influence of ligands on dirhodium(II) on reactivity and selectivity in metal carbene reactions. In Progress in Inorganic Chemistry; Carlin, K. D., Ed.; Wiley: New York, 2001; Vol. 49, p 113.
    • (2001) Progress in Inorganic Chemistry , vol.49 , pp. 113
    • Doyle, M.P.1    Ren, T.2
  • 16
    • 47249101496 scopus 로고    scopus 로고
    • Calculations were carried out with the Gaussian03 series of programs using the B3LYP functional. The basis set for Rh and P atoms was LANL2DZ, which in the case of P was supplemented by a d shell. For the atoms O and N directly attached to rhodium and the ester group of the carbene we used the 6-31G(d) basis set; for the rest of the atoms the 6-31G basis set was used. See the Supporting Information for further details.
    • Calculations were carried out with the Gaussian03 series of programs using the B3LYP functional. The basis set for Rh and P atoms was LANL2DZ, which in the case of P was supplemented by a d shell. For the atoms O and N directly attached to rhodium and the ester group of the carbene we used the 6-31G(d) basis set; for the rest of the atoms the 6-31G basis set was used. See the Supporting Information for further details.
  • 20
    • 47249091746 scopus 로고    scopus 로고
    • 3 ligands axially bound to 1a-c show the same ordering of frontier molecular orbitals and an analogous correlation between the HOMO energies and the oxidation potentials (see Table S5 and Figure S2 in the Supporting Information).
    • 3 ligands axially bound to 1a-c show the same ordering of frontier molecular orbitals and an analogous correlation between the HOMO energies and the oxidation potentials (see Table S5 and Figure S2 in the Supporting Information).
  • 21
    • 47249105528 scopus 로고    scopus 로고
    • Glendening, E. D, Reed, A. E, Carpenter, J. E, Weinhold, F. Gaussian03 Program; Gaussian, Inc, Wallingford, CT, 2004; NBO, version 3.1
    • Glendening, E. D.; Reed, A. E.; Carpenter, J. E.; Weinhold, F. Gaussian03 Program; Gaussian, Inc., Wallingford, CT, 2004; NBO, version 3.1.
  • 22
    • 47249116949 scopus 로고    scopus 로고
    • The rotational barriers are expected to be very low because there are two filled Rh 4dxz and 4dxy orbitals available for back-donation to the carbene vacant 2p orbital.17 Thus, for the sake of simplicity, we base our discussion only on the lowest energy minimum for each ligand
    • 17 Thus, for the sake of simplicity, we base our discussion only on the lowest energy minimum for each ligand.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.