DOI: 10.1007/978-94-011-2822-3_9. Carbon Dioxide Organometallic Chemistry: Theoretical Developments

Carbon Dioxide Organometallic Chemistry: Theoretical Developments

10.1007/978-94-011-2822-3_9

Crossref book-chapter

Springer Netherlands

Metal-Ligand Interactions: From Atoms, to Clusters, to Surfaces (297)

Authors 3

A. Dedieu (first)
C. Bo (additional)
F. Ingold (additional)

References 50 Referenced 5

Aresta, M. (1990) in M. Aresta and J.V. Schloss (eds.), Enzymatic and Model Carboxylation and Reduction Reactions for Carbon Dioxide Utilization, NATO ASI Series C314, Kluwer Academic, Dordrecht, p.1. / NATO ASI Series by M Aresta (1990)
Darensbourg, D.J. and Kudaroski, R.A. (1983), Adv. Organomet. Chem., 22, 129. b) Palmer, D. A.and Van Eldik, R. (1983), Chem. Rev., 83, 51. c) Ziessel, R. Nouv (1983), J. Chim., 7, 613. d) Walther, D. (1987), Coord. Chem. Rev., 79, 135. e) Braunstein, P., Matt, D., Nobel, D. Chem. Rev. 1988, 88, 747. t) Behr, A. Angew. (1988), Chem. Int. Ed. Engl., 27, 661. (10.1016/S0065-3055(08)60402-5) / Adv. Organomet. Chem. by DJ Darensbourg (1983)
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d polarization functions of exponent 0.8 were added on both the carbon and oxygen atoms.
One has therefore to be careful when considering the results of EH calculations which do not incorporate these effects. This cautionary note has been already given by Hoffmann and coworkers.
Mealli, C., Hoffmann, R., Stockis, A. (1984), Inorg. Chem., 23, 56. (10.1021/ic00169a014) / Inorg. Chem. by C Mealli (1984)
Preliminary calculations carried out on the Co2 insertion into a C-C bond of Liphosphine enolate systems indicate that differential effects due to the inclusion of d polarization functions on all fIrst row and second row atoms of CO2 and the phosphine enolate moeity may be as large as 15-20 kcal/mol
Gambarotta, S., Arena, S., Floriani., C., Zanazzi, P.F. (1982), J. Am. Chem. Soc., 104, 5082. b) Calabrese, J. C., Herskovitz, T. and Kinney, J. B. (1983) J. Am. Chem. Soc., 105, 5914. (10.1021/ja00383a015) / J. Am. Chem. Soc. by S Gambarotta (1982)
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Dedieu, A., Bo, C. and Ingold, F. (1990), in M. Aresta and J.V. Schloss (eds.), Enzymatic and Model Carboxylation and Reduction Reactions for Carbon Dioxide Utilization, NATO ASI Series C314, Kluwer Academic, Dordrecht, p. 23. / NATO ASI Series by A Dedieu (1990)
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The active orbitals of the CAS-SCF wavefunction (dz2, dx2-y2 and 4s, л(CO2), nл(CO2), л*(CO2), 1t(C2H4), л*(C2H4))account for the main bonding interactions as well as for the sd hybridization features. The geometries were taken from related X-ray crystal structures and calculations except for the O-C-O angle of the CO2 ligand which was found to be quite sensitive to the correlation effects and optimized at the CAS-SCF level (vide supra). The values of the Table 3 therefore differ from the values reported in reference 19 where the O-C-O angle was optimized at the SCF level.
The CI calculations were multireference contracted CI calculation [28] using as references the configurations which were found to have an expansion coefficient greater than 0.05 in the CAS-SCF wavefunction. 10 electrons were correlated (the same as in the CAS-SCF wavefunction) and single and double excitations to all virtual valence orbitals were included.
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Bo, C. unpublished results
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Liddell, M. and Dedieu, A. to be published.

Dates

Type	When
Created	13 years, 1 month ago (July 28, 2012, 8:41 p.m.)
Deposited	4 years, 8 months ago (Dec. 4, 2020, 12:38 p.m.)
Indexed	11 months, 3 weeks ago (Sept. 7, 2024, 4:37 a.m.)
Issued	33 years, 8 months ago (Jan. 1, 1992)
Published	33 years, 8 months ago (Jan. 1, 1992)
Published Print	33 years, 8 months ago (Jan. 1, 1992)

Funders 0

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BibTeX

@inbook{Dedieu_1992, title={Carbon Dioxide Organometallic Chemistry: Theoretical Developments}, ISBN={9789401128223}, url={http://dx.doi.org/10.1007/978-94-011-2822-3_9}, DOI={10.1007/978-94-011-2822-3_9}, booktitle={Metal-Ligand Interactions: From Atoms, to Clusters, to Surfaces}, publisher={Springer Netherlands}, author={Dedieu, A. and Bo, C. and Ingold, F.}, year={1992}, pages={175–197} }

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