Topological and orbital-based mechanisms of the electronic stabilization of bis(diisopropylamino)cyclopropenylidene

Journal of Physical Chemistry A

Volumn 112, Issue 32, 2008, Pages 7448-7454

  Johnson, Lucius E ^a   DuPré, Donald B ^a  

^a UNIVERSITY OF LOUISVILLE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CYCLOPROPENYLIDENE; ELECTRON DENSITIES;

AMINES; CARRIER CONCENTRATION; ELECTRON DENSITY MEASUREMENT; GRAPHIC METHODS; MECHANISMS; MOLECULAR ORBITALS; MOLECULES; POLARIZATION; PRECIPITATION (CHEMICAL); QUANTUM THEORY; SEPARATION; TOPOLOGY;

ELECTRONS;

EID: 50549087700     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp802214u     Document Type: Article

References (35)

1. Johnson, L. E.; DuPré, D. B. J. Phys. Chem. A 2007, 111, 11066-11073.
2. Lavallo, V.; Canac, Y.; Donnadieu, B.; Schoeller, W. W.; Bertrand, G. Science 2006, 312, 722-724.
3. Bader, R. F. W. Atoms in Molecules. A Quantum Theory; Clarendon Press: Oxford, U.K., 1990.
4. Bader, R. F. W.; MacDougall, P. J.; Lau, C. D. H. J. Am. Chem. Soc. 1984, 106, 1594-1605.
5. Dewar, M. J. S. J. Am. Chem. Soc. 1984, 106, 669-682.
6. Cremer, D. Tetrahedron 1988, 44, 7427-7453.
7. Cremer, D.; Kraka, E. J. Am. Chem. Soc. 1985, 107, 3800-3810.
8. Cremer, D.; Gauss, J. J. Am. Chem. Soc. 1986, 108, 7467-7477.
9. Wiberg, K. B.; Hadad, C. M.; Breneman, C. M.; Laidig, K. E.; Murcko, M. A.; LePage, T. J. Science 1991, 252, 1266-1272.
10. Bader, R. F. W.; Chang, C. J. Phys. Chem. 1989, 93, 5095-5107.
11. Wiberg, K. B.; Rosenberg, R. E.; Rablen, P. R. J. Am. Chem. Soc. 1991, 113, 2890-2898.
12. Popelier, P. Atoms in Molecules. An Introduction; Prentice Hall: New York, 2000.
13. Bader, R. F. W.; Fang, D. C. J. Chem. Theory Comput 2005, 1, 403-114.
14. Bader, R. F. W. Monatsh. Chem. 2005, 136, 819-854.
15. Bader. R. F. W. Int. J. Quantum Chem. 2003, 94, 173-177.
16. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652.
17. Lee, C,; Yang, W.; Parr, R. G. Phys. Rev. 1988, B37, 785-789.
18. Frisch, M. J. et al. Gaussian03. revision C.02; Gaussian, Inc.: Wallingford, CT, 2004.
19. Biegler-Konig, F.; Schonbohm, J. J. Comput. Chem. 2002, 23, 1489-1494.
20. Fradera, X.; Austen, M. A.; Bader, R. F. W. J. Phys.Chem. A 1999, 103, 304-314.
21. Glendening, E. D.; Badenhoop, J. K.; Reed, A. E.; Carpenter, J. E.; Bohmann, J. A.; Morales, C. M.; Weinhold, F. NBO 5.0 Program Manual. Natural Bond Orbital Analysis Programs, NBO 5.0. Theoretical Chemistry Institute, University of Wisconsin: Madison, WI, 2001.
22. (a) Glendening, E. D.; Weinhold, F. J. Comput. Chem. 1998, 19, 593-609.
23. (b) Glendening, E. D.; Weinhold, F. J. Comput. Chem. 1998, 19, 610-627.
24. (c) Glendening, E. D.; Badenhoop, J. K.; Weinhold, F. J. Comput. Chem. 1998, 19, 628-646.
25. Bohnmann, J. A.; Weinhold, F.; Farrar, T. C. J. Chem. Phys. 1997, 107, 1173-1184.
26. Glendening, E. D.; Reed, A. E.; Carpenter, J. E.; Weinhold, F. NBO Version 3.1 Program Manual. Theoretical Chemistry Institute and Department of Chemistry, University of Wisconsin: Madison, WI, 1990.
27. Chen, Z.; Wannere, C. S.; Corminboeuf, C.; Puchta, R.; Schleyer, P. v. R. Chem. Rev 2005, 105, 3842-3888, and references therein.
28. Ditchfield, R. Mol. Phys. 1974, 27, 789-807.
29. Wolinksi, K.; Hinton, J. F.; Pulay, P. J. Am. Chem. Soc. 1990, 112, 8251-8260.
30. Dennington I.I., Roy; Keith., Todd; Millam., John; Eppinnett, Ken.; Hovell, W. Lee.; and Gilliland, Ray. GaussView, version 3.09; Semichem, Inc.: Shawnee Mission, KS, 2003.
31. Weinhold, F.; Landis, C. Valency and Bonding: A Natural Bond Orbital Donor-Acceptor Perspective; Cambridge University Press: Cambridge, U.K., 2005; pp 270-275.
32. Dewar, M. J. S.; Ford, G. P. J. Am. Chem. Soc 1979, 101, 783-791.
33. Reisenauer, H. P.; Maier, G.; Riemann, A.; Hoffmann, R. W. Angew. Chem., Int. Ed. Engl. 1984, 23, 641.
34. Bourissou, D.; Guerret, O.; Gabbai, F. P.; Bertrand, G. Chem. Rev. 2000, 100, 39-91.
35. Canac, Y.; Soleilhavoup, M.; Conejero, S.; Bertrand, G. J. Organomet. Chem. 2004, 689, 3857-3865.