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Volumn 46, Issue 45, 2007, Pages 8632-8635

Encapsulated N-heterocyclic carbenes in silicones without reactivity modification

Author keywords

Carbene ligands; Density functional calculations; N heterocyclic carbenes; Silicones; Supported catalysts

Indexed keywords

CATALYSTS; CHEMICAL MODIFICATION; DENSITY FUNCTIONAL THEORY; LIGANDS; MOISTURE DETERMINATION; REACTION KINETICS;

EID: 36549000812     PISSN: 14337851     EISSN: None     Source Type: Journal    
DOI: 10.1002/anie.200702288     Document Type: Article
Times cited : (52)

References (58)
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    • 2, react with NHCs to form pentacoordinate silicon complexes which are stable even in solution; a N. Kuhn, T. Kratz, R. Bläser, R. Boese, Chem. Ber. 1995, 128, 245;
    • 2, react with NHCs to form pentacoordinate silicon complexes which are stable even in solution; a) N. Kuhn, T. Kratz, R. Bläser, R. Boese, Chem. Ber. 1995, 128, 245;
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    • 4 complex of a benzannulated NHC has been reported: b) F. E. Hahn, T. von Fehren, R. Fröhlich, Z. Naturforsch. B 2004, 59, 348.
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    • This result is strongly related to the absence of any catalytic activity of 1 d for the ring-opening polymerization (ROP) of D4, which is usually initiated by a nucleophilic attack of the NHC on a silicon center of the D4 monomer. M. Rodriguez, S. Marrot, T. Kato, S. Stérin, E. Fleury, A. Baceiredo, J. Organomet. Chem. 2007, 692, 705
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    • All the reported calculations were carried out using the B3LYP hybrid functional. See: a W. Kohn, A. D. Becke, R. G. Parr, J. Phys. Chem. 1996, 100, 12974;
    • All the reported calculations were carried out using the B3LYP hybrid functional. See: a) W. Kohn, A. D. Becke, R. G. Parr, J. Phys. Chem. 1996, 100, 12974;
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    • The basis set used in these calculations was 6-31G*. See: W. J. Hehre, L. Radom, P. von R. Schleyer, A. J. Pople, Ab Initio Molecular Orbital Theory, Wiley, New York, 1986, p. 76.
    • The basis set used in these calculations was 6-31G*. See: W. J. Hehre, L. Radom, P. von R. Schleyer, A. J. Pople, Ab Initio Molecular Orbital Theory, Wiley, New York, 1986, p. 76.
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    • All calculations were performed using the Gaussian 03 suite of programs: Gaussian 03, Revision C.02, M. J. Frisch et al., see Supporting Information.
    • All calculations were performed using the Gaussian 03 suite of programs: Gaussian 03, Revision C.02, M. J. Frisch et al., see Supporting Information.
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    • This stabilization energy was calculated at the MP2(fc)/6-31G*// B3LYP/6-31G*, ΔZPVE level of theory because of problems that arise with B3LYP in highly substituted systems. See: a) S. Grimme, Angew. Chem. 2006, 118, 4571;
    • This stabilization energy was calculated at the MP2(fc)/6-31G*// B3LYP/6-31G* + ΔZPVE level of theory because of problems that arise with B3LYP in highly substituted systems. See: a) S. Grimme, Angew. Chem. 2006, 118, 4571;
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    • Given the large size of structures 4b and 5b (81 and 96 atoms, respectively), this energy was estimated at the B3LYP/6-31G* + ΔZPVE level from the following isodesmic equation: 4a + 5b→4b + 5a.
    • Given the large size of structures 4b and 5b (81 and 96 atoms, respectively), this energy was estimated at the B3LYP/6-31G* + ΔZPVE level from the following isodesmic equation: 4a + 5b→4b + 5a.
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.