Characterizing agosticity using the quantum theory of atoms in molecules: Bond critical points and their local properties

Journal of Physical Chemistry A

Volumn 116, Issue 22, 2012, Pages 5472-5479

  Tognetti, Vincent ^a   Joubert, Laurent ^a   Raucoules, Roman ^b,c   De Bruin, Theodorus ^c   Adamo, Carlo ^b  

^a IRCOF   (France)

^b CNRS   (France)

^c IFP ENERGIES NOUVELLES   (France)

Author keywords

[No Author keywords available]

Indexed keywords

AGOSTIC BONDS; AGOSTIC INTERACTIONS; BOND CHARACTERIZATION; BOND CRITICAL POINTS; GEOMETRIC PARAMETER; KINETIC ENERGY DENSITY; LOCAL DESCRIPTORS; LOCAL PROPERTY; ORGANO-METALLIC MOLECULES; OXIDATION STATE; QUANTUM THEORY OF ATOMS IN MOLECULES;

ORGANOMETALLICS; TRANSITION METALS;

QUANTUM THEORY;

EID: 84861863980     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp302264d     Document Type: Article

References (67)

1. J. Organomet. Chem. 1998, 555, 101
2. Bader, R. F. W. Atoms in Molecules: A Quantum Theory; Oxford University Press: Oxford, U.K., 1990.
3. Popelier, P. L. A. Atoms in Molecules An Introduction; Pearson Education: Harlow, U.K., 2000.
4. Bader, R. F. W. Phys. Rev. B 1994, 49, 13348
5. Poater, J.; Solà, M.; Bickelhaupt, F. M. Chem.-Eur. J. 2006, 12, 2092
6. Pendás, A. M.; Francisco, E.; Blanco, M. A.; Gatti, C. Chem.-Eur. J. 2007, 13, 9362
7. Brookhart, M.; Green, M. L. H. J. Organomet. Chem. 1983, 250, 395
8. Vogt, D. in Applied homogeneous catalysis with organometallic compounds; Cornils, B.; Hermann, W. A., Eds.; Wiley: Weinheim, Germany, 1996;, Vol 1, pp 245-258.
9. Romeo, R.; D'Amico, G.; Sicilia, E.; Russo, N.; Rizzato, S. J. Am. Chem. Soc. 2007, 129, 5744
10. Scherer, W.; McGrady, G. S. Angew. Chem, Int. Ed. 2004, 43, 1782
11. Clot, E.; Eisenstein, O. Struct. Bonding (Berlin) 2004, 113, 1
12. Lein, M. Coord. Chem. Rev. 2009, 253, 625
13. Mitoraj, M. P.; Michalak, A.; Ziegler, T. Organometallics 2009, 28, 3727
14. Pantazis, D. A.; McGrady, J. E.; Besora, M.; Maseras, F.; Etienne, M. Organometallics 2008, 27, 1128
15. Scherer, W.; Wohlstenholme, D. J.; Herz, V.; Eickerling, G.; Brück, A.; Benndorf, P.; Roesky, P. W. Angew. Chem., Int. Ed. 2010, 49, 2242
16. Scherer, W.; Herz, V.; Brück, A.; Hauf, C.; Reiner, F.; Altmannshofer, S.; Leusser, D.; Stalke, D. Angew. Chem., Int. Ed. 2011, 50, 2845
17. Popelier, P. L. A.; Logothetis, G. J. Organomet. Chem. 1998, 555, 101
18. Small, B. L.; Brookhart, M.; Bennett, A. M. A. J. Am. Chem. Soc. 1998, 120, 4049
19. Britovsek, G. J. P.; Bruce, M.; Gibson, V. C.; Kimberley, B. S.; Maddox, P. J.; McTavish, S. J.; Solan, G. A.; White, A. J. P.; Williams, D. J. Chem. Commun. 1998, 849
20. Bianchini, C.; Giambastiani, G.; Guerrero Rios, I.; Mantovani, G.; Meli, A.; Segarra, A. M. Coord. Chem. Rev. 2006, 250, 1391
21. Reardon, D.; Conan, F.; Gambarotta, S.; Yap, G.; Wang, Q. J. Am. Chem. Soc. 1999, 121, 9318
22. Esteruelas, M. A.; López, A. M.; Méndez, L.; Oliván, M.; Oñate, E. Organometallics 2003, 22, 395
23. Reardon, D; Aharonian, G.; Gambarotta, S.; Yap, G. P. A. Organometallics 2002, 21, 786
24. Huang, Y.; Chen, J.; Chi, L.; Wei, C.; Zhang, Z.; Li, Z.; Li, A.; Zhang, L. J. Appl. Polym. Sci. 2009, 112, 1486
25. Blackmore, I. J.; Gibson, V. C.; Hitchcock, P. B.; Rees, C. W.; Williams, D. J.; White, A. P. J. J. Am. Chem. Soc. 2005, 127, 6012
26. Ma, Z.; Sun, W.-H.; Li, Z.-L.; Shao, C.-X.; Hu, Y.-L.; Li, X.-H. Polym. Int. 2002, 51, 994
27. Raucoules, R.; de Bruin, T.; Raybaud, P.; Adamo, C. Organometallics 2008, 27, 3368
28. Parr, R. G.; Yang, W. Density Functional Theory of Atoms and Molecules; Oxford University Press: New York, 1989.
29. Koch, W.; Holthausen, M. C. A Chemist's Guide to Density Functional Theory; Wiley-VCH: Weinheim, Germany, 2000.
30. Adamo, C.; Barone, V. J. Chem. Phys. 1999, 110, 6158
31. Bühl, M.; Kabrede, H. J. Chem. Theory Comput. 2006, 2, 1282
32. Wachters, A. J. H. J. Chem. Phys. 1970, 52, 1033
33. Bauschlicher, C. W., Jr.; Langhoff, S. R.; Barnes, L. A. J. Chem. Phys. 1989, 91, 2399
34. Chen, E. Y. X.; Marks, T. J. Chem. Rev. 2000, 100, 1391
35. Deng, L.; Margl, P.; Ziegler, T. J. Am. Chem. Soc. 1999, 121, 6479
36. Scott, J.; Gambarotta, S.; Korobkov, I.; Budzelaar, P. H. M. J. Am. Chem. Soc. 2005, 127, 13019
37. Frisch, M. J. Gaussian 03, revision D.01; Gaussian, Inc.: Wallingford, CT, 2003.
38. Popelier, P. L. A., with a contribution from Bone, R. G. A. MORPHY98, a topological analysis program; UMIST: Manchester, U.K., 1998.
39. Popelier, P. L. A. Comput. Phys. Commun. 1996, 93, 212
40. It must be noticed that this kinetic energy density (KED) is that of the Kohn-Sham determinant (that is to say, that of the fictive non-interacting system) and thus is not the exact kinetic energy because it misses the correlation kinetic energy contribution, generally small. For an example of an exact treatment of the "real" DFT kinetic energy in the framework of QTAIM, based on virial theorem, see: Rodriguez J. Chem. Phys. 2009, 131, 021101
41. Anderson, J. S. M.; Ayers, P. W. A.; Rodriguez Hernandez, J. I. J. Phys. Chem. A 2010, 114, 8884
42. Presselt, M.; Schnedermann, C.; Schmitt, M.; Popp, J. J. Phys. Chem. A 2009, 113, 3210
43. Politzer, P.; Abrahmsén, L.; Sjöberg, P.; Laurence, P. R. Chem. Phys. Lett. 1983, 102, 74
44. Vidak, I.; Melchor, S.; Alkorta, I.; Elguero, J.; Sundberg, M. R.; Dobado, J. A. Organometallics 2006, 25, 5638
45. Tognetti, V.; Joubert, L. J. Phys. Chem. A 2011, 115, 5505
46. Pantazis, D. A.; McGrady, J. E.; Maseras, F.; Etienne, M. J. Chem. Theory Comput. 2007, 3, 1329
47. Tognetti, V.; Joubert, L.; Cortona, P.; Adamo, C. J. Phys. Chem. A 2009, 113, 12322
48. Cohen, A. J.; Mori-Sanchez, O.; Yang, W. Chem. Rev. 2012, 112, 289
49. Crabtree, R. H. Angew. Chem, Int. Ed. Engl. 1993, 32, 789
50. Toner, A.; Matthes, J.; Gründemann, S.; Limbach, H.-H.; Chaudret, B.; Clot, E.; Sabo-Etienne, S. Proc. Natl. Acad. Sci. U.S.A. 2007, 104, 6899
51. Parthasarathi, R.; Subramanian, V.; Sathyamurthy, N. J. Phys. Chem. A 2006, 110, 3349
52. Wiberg, K. B.; Bader, R. F. W.; Lau, C. D. H. J. Am. Chem. Soc. 1987, 109, 1001
53. Koch, U.; Popelier, P. L. A J. Phys. Chem. 1995, 99, 9747
54. Tognetti, V.; Joubert, L.; Adamo, C. J. Chem. Phys. 2010, 132, 211101
55. Zwillinger, D. Spherical Coordinates in Space. CRC Standard Mathematical Tables and Formulae; CRC Press: Boca Raton, FL, 1995; Section 4.9.3.
56. Becke, A. D.; Edgecombe, K. E. J. Chem. Phys. 1990, 92, 5397
57. Silvi, B.; Savin, A. Nature 1994, 371, 683
58. Savin, A.; Jepsen, O.; Flad, J.; Andersen, O. K.; Preuss, H.; von Schnering, H. G. Angew. Chem, Int. Ed. Engl. 1992, 31, 187
59. Guevara-García, A.; Echegaray, E.; Toro-Labbe, A.; Jenkins, S.; Kirk, S. R.; Ayers, P. W. J. Chem. Phys. 2011, 134, 234106
60. Jenkins, S.; Kirk, S. R.; Guevara-García, A.; Ayers, P. W.; Echegaray, E.; Toro-Labbe, A Chem. Phys. Lett. 2011, 510, 18
61. Ayers, P. W.; Jenkins, S. J. Chem. Phys. 2009, 130, 154104
62. Jenkins, S.; Ayers, P. W.; Kirk, S. R.; Mori-Sánchez, P.; Martín Pendás, A. Chem. Phys. Lett. 2009, 471, 174
63. Jenkins, S. J. Phys: Condens. Matter 2002, 14, 10251
64. Blanco, M. A.; Martin Pendàs, A.; Francisco, E. J. Chem. Theory Comput. 2005, 1, 1096
65. Bader, R. F. W.; Gatti, C. Chem. Phys. Lett. 1998, 287, 233
66. Fradera, X.; Austen, M. A.; Bader, R. F. W. J. Phys. Chem. A 1999, 103, 304
67. Poater, J.; Cases, M.; Fradera, X.; Duran, M.; Solà, M. Chem. Phys. 2003, 294, 129