A theoretician's view of the C-F bond activation mediated by the lanthanide cations Ce+ and Ho+

Chemistry - A European Journal

Volumn 5, Issue 1, 1999, Pages 312-319

  Hertwig, Roland H ^a,b   Koch, Wolfram ^a  

^a TECHNISCHE UNIVERSITÄT BERLIN   (Germany)

^b CII Consulting Group GbR   (Germany)

Author keywords

Cations; Density functional calculations; Lanthanides; Reaction mechanisms

Indexed keywords

CARBON; CESIUM; FLUORINATED HYDROCARBON; FLUORINE; FLUORINE DERIVATIVE; FLUOROBENZENE; FLUOROMETHANE; HOLMIUM; LANTHANIDE;

ARTICLE; CHEMICAL BOND; DEFLUORINATION; REACTION ANALYSIS;

EID: 0032900645     PISSN: 09476539     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1521-3765(19990104)5:1<312::AID-CHEM312>3.0.CO;2-G     Document Type: Article

References (62)

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4. See, for example, Handbook on the Physics and Chemistry of the Rare Earths (Eds.: K. A. Gschneider Jr., L. Eyring), Elsevier, Amsterdam, 1978 and proceeding volumes; Industrial Applications of the Rare Earth Elements, (Ed.: K. A. Gschneider, Jr.), American Chemical Society, Washington, DC, 1981; H. Schumann, J. A. Messe-Marktscheffel, L. Esser, Chem. Rev. 1995, 95, 865.
5. See, for example, Handbook on the Physics and Chemistry of the Rare Earths (Eds.: K. A. Gschneider Jr., L. Eyring), Elsevier, Amsterdam, 1978 and proceeding volumes; Industrial Applications of the Rare Earth Elements, (Ed.: K. A. Gschneider, Jr.), American Chemical Society, Washington, DC, 1981; H. Schumann, J. A. Messe-Marktscheffel, L. Esser, Chem. Rev. 1995, 95, 865.
6. See, for example, Handbook on the Physics and Chemistry of the Rare Earths (Eds.: K. A. Gschneider Jr., L. Eyring), Elsevier, Amsterdam, 1978 and proceeding volumes; Industrial Applications of the Rare Earth Elements, (Ed.: K. A. Gschneider, Jr.), American Chemical Society, Washington, DC, 1981; H. Schumann, J. A. Messe-Marktscheffel, L. Esser, Chem. Rev. 1995, 95, 865.
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9. This resembles the mechanistic scenario established earlier for transition metal mediated C-H and C-C activation processes, see, for example, a) M. C. Holthausen, A. Fiedler, H. Schwarz, W. Koch, Angew. Chem. 1995, 107, 2430; Angew. Chem. Int. Ed. Engl. 1995, 34, 2282; b) M. C. Holthausen, A. Fiedler, H. Schwarz, W. Koch, J. Phys. Chem. 1996, 100, 6236; c) M. C. Holthausen, W. Koch, J. Am. Chem. Soc. 1996, 118, 9932; d) M. C. Holthausen, W. Koch, Helv. Chim. Acta 1996, 79, 1939.
10. This resembles the mechanistic scenario established earlier for transition metal mediated C-H and C-C activation processes, see, for example, a) M. C. Holthausen, A. Fiedler, H. Schwarz, W. Koch, Angew. Chem. 1995, 107, 2430; Angew. Chem. Int. Ed. Engl. 1995, 34, 2282; b) M. C. Holthausen, A. Fiedler, H. Schwarz, W. Koch, J. Phys. Chem. 1996, 100, 6236; c) M. C. Holthausen, W. Koch, J. Am. Chem. Soc. 1996, 118, 9932; d) M. C. Holthausen, W. Koch, Helv. Chim. Acta 1996, 79, 1939.
11. This resembles the mechanistic scenario established earlier for transition metal mediated C-H and C-C activation processes, see, for example, a) M. C. Holthausen, A. Fiedler, H. Schwarz, W. Koch, Angew. Chem. 1995, 107, 2430; Angew. Chem. Int. Ed. Engl. 1995, 34, 2282; b) M. C. Holthausen, A. Fiedler, H. Schwarz, W. Koch, J. Phys. Chem. 1996, 100, 6236; c) M. C. Holthausen, W. Koch, J. Am. Chem. Soc. 1996, 118, 9932; d) M. C. Holthausen, W. Koch, Helv. Chim. Acta 1996, 79, 1939.
12. This resembles the mechanistic scenario established earlier for transition metal mediated C-H and C-C activation processes, see, for example, a) M. C. Holthausen, A. Fiedler, H. Schwarz, W. Koch, Angew. Chem. 1995, 107, 2430; Angew. Chem. Int. Ed. Engl. 1995, 34, 2282; b) M. C. Holthausen, A. Fiedler, H. Schwarz, W. Koch, J. Phys. Chem. 1996, 100, 6236; c) M. C. Holthausen, W. Koch, J. Am. Chem. Soc. 1996, 118, 9932; d) M. C. Holthausen, W. Koch, Helv. Chim. Acta 1996, 79, 1939.
13. This resembles the mechanistic scenario established earlier for transition metal mediated C-H and C-C activation processes, see, for example, a) M. C. Holthausen, A. Fiedler, H. Schwarz, W. Koch, Angew. Chem. 1995, 107, 2430; Angew. Chem. Int. Ed. Engl. 1995, 34, 2282; b) M. C. Holthausen, A. Fiedler, H. Schwarz, W. Koch, J. Phys. Chem. 1996, 100, 6236; c) M. C. Holthausen, W. Koch, J. Am. Chem. Soc. 1996, 118, 9932; d) M. C. Holthausen, W. Koch, Helv. Chim. Acta 1996, 79, 1939.
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21. For a compilation of recent theoretical work see: The Challenge of d and f Electrons, (Eds.: D. R. Salahub, M. Zerner). American Chemical Society. Washington, DC, 1989. Also see: A. Hengrasmee, M. M. Probst, Z. Naturforsch. A 1990, 46, 117; G. Ionova, J. C. Krupa, I. Gerard, R. Guillaumont, New J. Chem. 1995, 19, 677; T. R. Cundari, S. O. Sommerer, L. A. Strohecker, L. Tippett, J. Chem. Phys. 1995, 103, 7058; S. Di Bella, G. Lanza, I. L. Fragola, T. J. Marks, Organometallics 1996, 15, 3985; U. Consentino, G. Moro, D. Pitea, L. Calabi, A. Maiocchi, J. Mol. Struct. (THEOCHEM) 1997, 392, 75; C. Adamo, P. Maldivi, Chem. Phys. Lett. 1997, 268, 61; W. Küchle, M. Dolg, H. Stoll, J. Phys. Chem. A 1997, 101, 7128; L. Troxler, A. Dedieu, F. Hutschka, G. Wipff, J. Mol. Struct. (THEOCHEM) 1998, 431, 151; A. Lesar, G. Muri, M. Hodoscek, J. Phys. Chem. A 1998, 102, 1170.
22. For a compilation of recent theoretical work see: The Challenge of d and f Electrons, (Eds.: D. R. Salahub, M. Zerner). American Chemical Society. Washington, DC, 1989. Also see: A. Hengrasmee, M. M. Probst, Z. Naturforsch. A 1990, 46, 117; G. Ionova, J. C. Krupa, I. Gerard, R. Guillaumont, New J. Chem. 1995, 19, 677; T. R. Cundari, S. O. Sommerer, L. A. Strohecker, L. Tippett, J. Chem. Phys. 1995, 103, 7058; S. Di Bella, G. Lanza, I. L. Fragola, T. J. Marks, Organometallics 1996, 15, 3985; U. Consentino, G. Moro, D. Pitea, L. Calabi, A. Maiocchi, J. Mol. Struct. (THEOCHEM) 1997, 392, 75; C. Adamo, P. Maldivi, Chem. Phys. Lett. 1997, 268, 61; W. Küchle, M. Dolg, H. Stoll, J. Phys. Chem. A 1997, 101, 7128; L. Troxler, A. Dedieu, F. Hutschka, G. Wipff, J. Mol. Struct. (THEOCHEM) 1998, 431, 151; A. Lesar, G. Muri, M. Hodoscek, J. Phys. Chem. A 1998, 102, 1170.
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24. For a compilation of recent theoretical work see: The Challenge of d and f Electrons, (Eds.: D. R. Salahub, M. Zerner). American Chemical Society. Washington, DC, 1989. Also see: A. Hengrasmee, M. M. Probst, Z. Naturforsch. A 1990, 46, 117; G. Ionova, J. C. Krupa, I. Gerard, R. Guillaumont, New J. Chem. 1995, 19, 677; T. R. Cundari, S. O. Sommerer, L. A. Strohecker, L. Tippett, J. Chem. Phys. 1995, 103, 7058; S. Di Bella, G. Lanza, I. L. Fragola, T. J. Marks, Organometallics 1996, 15, 3985; U. Consentino, G. Moro, D. Pitea, L. Calabi, A. Maiocchi, J. Mol. Struct. (THEOCHEM) 1997, 392, 75; C. Adamo, P. Maldivi, Chem. Phys. Lett. 1997, 268, 61; W. Küchle, M. Dolg, H. Stoll, J. Phys. Chem. A 1997, 101, 7128; L. Troxler, A. Dedieu, F. Hutschka, G. Wipff, J. Mol. Struct. (THEOCHEM) 1998, 431, 151; A. Lesar, G. Muri, M. Hodoscek, J. Phys. Chem. A 1998, 102, 1170.
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