A valence bond study of three-center four-electron π bonding: Electronegativity vs electroneutrality

Journal of Physical Chemistry A

Volumn 112, Issue 50, 2008, Pages 12806-12811

  DeBlase, Andrew ^a   Licata, Megan ^a,b   Galbraith, John Morrison ^a  

^a MARIST COLLEGE   (United States)

^b University of New Hampshire

Author keywords

[No Author keywords available]

Indexed keywords

BOND ENERGIES; BONDING SYSTEMS; BREATHING ORBITAL VALENCE BONDS; DOMINANT FACTORS; ELECTRONEUTRALITY; OPTIMIZED GEOMETRIES; OZONE MOLECULES; RESONANCE ENERGIES; STRUCTURAL WEIGHTS; VALENCE BOND THEORIES; VALENCE BONDS;

ATOMIC PHYSICS; CHARGE DISTRIBUTION; CHARGED PARTICLES; CHEMICAL BONDS; ELECTROCHEMICAL PROPERTIES; ELECTRONEGATIVITY; MOLECULES; OZONE; RESONANCE;

ATOMS;

EID: 58149154528     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp800010h     Document Type: Article

References (47)

1. Lewis, G. N. J. Am. Chem. Soc 1916, 38, 762.
2. Frenking, G., Shaik, S., Eds. J. Comput. Chem. 2007, 28; Special Issue: "90 Years of Chemical Bonding."
3. Heitler, W.; London, F. Z. Physik 1927, 44, 455.
4. Pauling, L. The Nature of the Chemical Bond, 3rd ed.; Cornell University Press: Ithica, NY, 1960.
5. (a) Klapötke, T. M.; Harcourt, R. D.; Li, J. Inorg. Chim. Acta 2005, 358, 4131.
6. (b) Harcourt, R. D. J. Phys. Chem. A 1999, 103, 4293.
7. (c) Wu. W.; Mo, Y.; Zhang, Q. J. Mol. Struct.; THEOCHEM 1993, 283, 227.
8. (d) Hiberty, P. C. In Valence Bond Theory and Chemical Structure; Klein, D.. Trinajstić, N. Elsevier: New York, 1990; p 221.
9. (e) Ohanessian, G.; Hiberty, P. C. Chem. Phys. Lett. 1987, 137, 437.
10. (f) Harcourt, R. D.; Skrezenek, F. L.; Flegg, R. H.; Wilson, R. M. J. Chem. Soc., Faraday Trans. 1986, 82, 495.
11. (g) Harcourt, R. D.; Roso, W. Can. J. Chem. 1978, 56, 1093.
12. (h) Goddard, W. A.; Olafson. B. D. Proc. Nat. Acad. Sci. U.S.A. 1975, 72, 2335.
13. (i) Wadt, R. W.; Goddard, W. A. J. Am. Chem. Soc 1975, 97, 3004.
14. (j) Harcourt, R. D.; Harcourt, A. J. Chem. Soc., Faraday Trans. 2 1974, 70, 743.
15. (k) Harcourt, R. D.; Sillitoe, J. F. Aust. J. Chem. 1974, 27, 691.
16. (l) Gould, R. D.; Linnett, J. W. Trans. Faraday Soc. 1963, 59, 1001.
17. Harcourt, R. D. Lecture Notes in Chemistry, Springer-Verlag: New York, 1982; Vol. 30.
18. Shaik, S.; Danovich, D.; Silvi, B.; Lauvergnat, D. L.; Hiberty, P. C. Chem.-Eur. J. 2005, 11, 6358.
19. Hiberty, P. C.; Megret, C.; Song. L.; Wu, W.; Shaik, S. J. Am. Chem. Soc. 2006, 128, 2836.
20. (a) Galbraith, J. M.; Shurki, A.; Shaik, S. J. Phys. Chem. A 2000, 104, 1262.
21. (b) Shurki, A.; Hiberty, P. C.; Shaik, S. J. Am. Chem. Soc. 1999, 121, 822.
22. Galbraith, J. M.; Blank, E.; Shaik, S. Chem.-Eur. J. 2000, 6, 425.
23. Harcourt, R. D.; Roso, W. Int. J. Quantum Chem. 1979, 16, 1033.
24. (a) Loew, G. H.; Harris. D. Chem. Rev. 2000, 100, 407.
25. (b) Butler. A.; Clague. M.; Meister, G. E. Chem. Rev. 1994, 94, 625.
26. (c) Dickman, M. H.; Pope, M. T. Chem. Rev. 1994, 94, 569.
27. (a) Feig, A. L.; Lippard, S. J. Chem. Rev. 1994, 94, 759.
28. (b) Kitajima, N.; Moro-oka, Y. Chem. Rev. 1994, 94, 737.
29. (a) Kohn. W.; Sham. L. J. Phys. Rev. B 1965, 140, 1133.
30. (b) Hohenberg, H. B.; Kohn, W. Phys. Rev. B 1964, 136, 864.
31. (a) Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
32. (b) Miehlich, B.; Savin, A. S.; Preuss. H. Chem. Phys. Lett. 1989, 157, 200.
33. (c) Lee, C.; Yang, W.; Parr, R. G. J. Chem. Phys. 1988, 37, 785.
34. (a) Binning, R. C. J.; Curtiss, L. A. J. Comput. Chem. 1990, 11, 1206.
35. (b) Gordon, M. S. Chem. Phys. Lett. 1980, 76, 163.
36. (c) Hariharan, P. C.; Pople, J. A. Mol. Phys. 1974, 27, 209.
37. (d) Hariharan. P. C.; Pople. J. A. Theor. Chim. Acta 1973, 28, 213.
38. (e) Hehre, W. J.; Ditchfield, R.; Pople. J. A. J. Chem. Phys. 1972, 56, 2257.
39. (t) Ditchfield, R.; Hehre, W. J.; Pople, J. A. J. Chem. Phys. 1971, 54, 724.
40. Frisch, M. J. Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A.; Jr Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 98, revision A. 11; Gaussian, Inc.; Pittsburgh. PA, 1998.
41. Coulson, C. A.; Fischer, I. Philos. Mag. 1949, 40, 386.
42. (a) Hiberty, P. C.; Shaik. S. J. Comp. Chem. 2007, 28, 137.
43. (b) Hiberty, P. C.; Shaik, S. In Theoretical and Computational Chemistry: Valence Bond Theory; Cooper, D. L., Ed.; Elsevier: New York, 2002; Vol. 10, pp 187-225; and references therein.
44. Song, L.; Wu, W.; Mo, Y.; Zhang, Q. XMVB-01: An ab initio Non- Orthogonal Valence Bond Program, Xiamen University: Xiamen 361005, China, 2003.
45. (a) Gallup, G. Valence Bond Methods: Theory and Applications; Cambridge University Press: New York, 2002.
46. (b) Gallup, G.; Norbeck, J. M. Chem. Phys. Lett. 1973, 21, 495.
47. Hiberty. P. C.; Danovich, D.; Shurki, A.; Shaik, S. J. Am. Chem. Soc. 1995, 117, 7760.