Table of Contents
Journal of Quantum Chemistry
Volume 2014 (2014), Article ID 528072, 5 pages
http://dx.doi.org/10.1155/2014/528072
Research Article

Estimation of Bite Angle Effect on the Electronic Structure of Cobalt-Phosphine Complexes: A QTAIM Study

Department of Inorganic Chemistry and János Szentágothai Research Center, MTA-TKI Research Group for Selective Chemical Syntheses, University of Pécs, Ifjúság útja 6, Pécs 7624, Hungary

Received 1 October 2013; Accepted 18 December 2013; Published 29 January 2014

Academic Editor: Daniel Glossman-Mitnik

Copyright © 2014 Tamara Papp et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Linked References

  1. C. P. Casey and G. T. Whiteker, “The natural bite angle of chelating diphosphines,” Israel Journal of Chemistry, vol. 30, no. 4, pp. 299–304, 1990. View at Publisher · View at Google Scholar
  2. M. Kranenburg, Y. E. M. van der Burgt, P. C. J. Kamer, P. W. N. M. van Leeuwen, K. Goubitz, and J. Fraanje, “New diphosphine ligands based on heterocyclic aromatics inducing very high regioselectivity in rhodium-catalyzed hydroformylation: effect of the bite angle,” Organometallics, vol. 14, no. 6, pp. 3081–3089, 1995. View at Google Scholar · View at Scopus
  3. P. W. N. M. van Leeuwen, P. C. J. Kamer, and J. N. H. Reek, “The bite angle makes the catalyst,” Pure and Applied Chemistry, vol. 71, no. 8, pp. 1443–1452, 1999. View at Google Scholar · View at Scopus
  4. H. B. Schlegel, “Exploring potential energy surfaces for chemical reactions: an overview of some practical methods,” Journal of Computational Chemistry, vol. 24, no. 12, pp. 1514–1527, 2003. View at Publisher · View at Google Scholar
  5. T. Kégl and F. Ungváry, “The cobalt-catalyzed ketene formation from diazoalkanes,” Letters in Organic Chemistry, vol. 7, pp. 634–644, 2010. View at Publisher · View at Google Scholar
  6. T. E. Barder, M. R. Biscoe, and S. L. Buchwald, “Structural insights into active catalyst structures and oxidative addition to (biaryl)phosphine-palladium complexes via density functional theory and experimental studies,” Organometallics, vol. 26, no. 9, pp. 2183–2192, 2007. View at Publisher · View at Google Scholar · View at Scopus
  7. T. Kégl, R. Ponec, and L. Kollár, “Theoretical insights into the nature of nickel-carbon dioxide interactions in Ni(PH3)2(η2-CO2),” The Journal of Physical Chemistry A, vol. 115, no. 45, pp. 12463–12473, 2011. View at Publisher · View at Google Scholar
  8. J. P. Perdew, K. Burke, and M. Ernzerhof, “Generalized gradient approximation made simple,” Physical Review Letters, vol. 77, no. 18, pp. 3865–3868, 1996. View at Google Scholar · View at Scopus
  9. M. J. Frisch, G. W. Trucks, H. B. Schlegel et al., Gaussian 09 Revision C. 01, Gaussian Inc., Wallingford CT, 2009.
  10. A. Schaefer, C. Huber, and R. J. Ahlrichs, “Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr,” The Journal of Chemical Physics, vol. 100, p. 5829, 1994. View at Publisher · View at Google Scholar
  11. R. Ditchfield, W. J. Hehre, and J. A. Pople, “Self-consistent molecular-orbital methods. IX. an extended Gaussian-type basis for molecular-orbital studies of organic molecules,” The Journal of Chemical Physics, vol. 54, p. 724, 1971. View at Publisher · View at Google Scholar
  12. AIMAll [Version 13. 05. 06], Todd A. Keith, TK Gristmill Software, Overland Park, Kan, USA, 2013, http://aim.tkgristmill.com.
  13. C. R. Landis and J. Uddin, “Quantum mechanical modelling of alkene hydroformylation as catalyzed by xantphos-Rh complexes,” Dalton Transactions, no. 5, pp. 729–742, 2002. View at Publisher · View at Google Scholar · View at Scopus
  14. L. A. Castonguay, A. K. Rappé, and C. J. Casewit, “pi-Stacking and the platinum-catalyzed asymmetric hydroformylation reaction: a molecular modeling study,” Journal of the American Chemical Society, vol. 113, p. 7179, 1991. View at Google Scholar
  15. R. F. W. Bader and M. E. Stephens, “Spatial localization of the electronic pair and number distributions in molecules,” Journal of the American Chemical Society, vol. 97, no. 26, pp. 7391–7399, 1975. View at Google Scholar · View at Scopus
  16. C. A. Tolman, “Steric effects of phosphorus ligands in organometallic chemistry and homogeneous catalysis,” Chemical Reviews, vol. 77, no. 3, pp. 313–348, 1977. View at Publisher · View at Google Scholar