Topology of electron charge density for chemical bonds from valence Bond theory: A probe of bonding types

Chemistry - A European Journal

Volumn 15, Issue 12, 2009, Pages 2979-2989

  Zhang, Lixian ^a   Ying, Fuming ^a   Wu, Wei ^a   Hiberty, Philippe C ^b   Shaik, Sason ^c  

^a XIAMEN UNIVERSITY   (China)

^b UNIVERSITÉ PARIS SUD   (France)

^c HEBREW UNIVERSITY OF JERUSALEM   (Israel)

Author keywords

Ab initio calculations; Bond theory; Charge shift bonding; Electron pairing; Valence bonds

Indexed keywords

BOND STRENGTH (CHEMICAL); ELECTRONS; EQUATIONS OF STATE; LAPLACE TRANSFORMS; PARTICLE INTERACTIONS; RESONANCE;

AB INITIO CALCULATIONS; BOND THEORY; CHARGE-SHIFT BONDING; ELECTRON PAIRING; VALENCE BONDS;

COVALENT BONDS;

EID: 62349089329     PISSN: 09476539     EISSN: 15213765     Source Type: Journal    
DOI: 10.1002/chem.200802134     Document Type: Article

References (45)

1. R. F. W. Bader, J. Hernandez-Trujillo. F. Cortes-Guzman, J. Comput. Chem. 2007, 28, 4.
2. R. M. Lobayan, R. C. Bochicchio. L. Lain, A. Torre, J. Phys. Chem. A 2007, 111, 3166.
3. A. M. Pendas. E. Francisco, M. A. Blanco, Phys Chem. Chem. Phys. 2007, 9, 1087.
4. G. Frenking. C. Esterhuysen. A. Kovacs, Chem. Eur. J. 2006, 12, 1112.
5. a) L. Rincon. J. E. Alvarellos, R. Almeida, J. Chem. Phys. 2005, 122, 214103;
6. b) L. Rincon, J. E. Alvarellos, R. Almeida, J. Chem. Phys. 2005, 122, 214104.
7. a) R. F. W. Bader, Chem. Eur. J. 2006, 72, 7769;
8. b) R.F.W. Bader, H. Essen. J. Chem. Phys. 1984, 80, 1943;
9. c) R. F. W. Bader. Atoms in Molecules: A Quantum Theory, Oxford University Press, Oxford, 1990:
10. d) R. F. W. Bader, Chem. Rev. 1991, 91, 893.
11. G. Sini. P. Maître. P. C. Hiberty. S. Shaik, J. Mol. Struct. THEOCHEM 1991, 229, 163.
12. A. Shurki, P. C. Hiberty, S. Shaik, J. Am. Chem. Soc. 1999, 121, 822.
13. S. Shaik. D. Danovich, B. Silvi, D. L. Lauvergnat, P.C. Hiberty, Chem. Eur. J. 2005, 11, 6358.
14. P.C. Hiberty, C. Megret. L. Song, W. Wu, S. Shaik, J. Am. Chem. Soc. 2006, 125, 2836.
15. P. Su, L. Song, W. Wu, S. Shaik, P.C. Hiberty, J. Phys. Chem. A 2008, 112, 2988.
16. a) D. L. Cooper, N. L. Allan, Chem. Phys. Lett. 1988, 150, 287:
17. b) D. L. Cooper. Nature 1990, 346. 796:
18. c) B. Petch, D. L. Cooper. J. Gerratt, P. B. Karadakov, M. Raimondi, J. Chem. Soc. Faraday Trans. 1995, 91, 3751:
19. d) D. L. Cooper. R. Ponec, T. Thorsteinsson, G. Raos, Int. J. Quantum Chem. 1996, 57, 501.
20. R. Ponec. M. Strnad, Int. J. Quantum Chem. 1994, 50, 43.
21. L. Rincon. R. Almeida, J. Phys. Chem. A 1998, 102, 9244.
22. W. Wu, Y. Mo, Z. Cao, Q. Zhang, A Spin-Free Approach for Valence Bond Theory and Its Application, Elsevier. Amsterdam, 2002.
23. a) L. Song, Y. Mo, Q. Zhang, W. Wu, XMVB 1.0: an ab initio spinfree valence-bond program. Xiamen University, Xiamen, 361005. 2003;
24. b) L. Song, Y. Mo, Q. Zhang, W. Wu. J. Comput. Chem. 2005, 26, 514.
25. W. Wu, A. Wu, Y. Mo, M. Lin, Q. Zhang, Int. J. Quantum Chem. 1998, 67, 287.
26. H. B. Chirgwin, C. A. Coulson, Proc. R. Soc. London Ser. A 1950, 201, 196.
27. a) J. Verbeek, J. H. Van lenthe, J. Mot. Struct. THEOCHEM 1991, 229, 115;
28. b) J. H. Van lenthe, G.G. Balinl-Kurli, J. Chem. Phys. 1983, 78, 5699:
29. c) J. H. Van lenthe, G. G. Balint-Kurli, Chem. Phys. Lett. 1980, 76, 138.
30. a) P. C. Hiberty, S. Shaik, Theor. Chem. Acc. 2002, 108, 255;
31. b) P. C. Hiberty, S. Shaik, Valence Bond Theory, Elsevier. Amsterdam, 2002;
32. c) P. C. Hiberly, Modern Electronic Structure Theory and Applications in Organic Chemistry, World Scientific, River Edge, New York. 1997;
33. d) P. C. Hiberly, S. Humbel, J. H. Van lenthe, C. P. Byrman, J. Chem. Phys. 1994, 101, 5969;
34. e) P. C. Hiberty, J. P. J. Flamenl, E. Noizel, Chem. Phys. Lett. 1992, 189, 259.
35. S. Shaik, P. C. Hiberly, A Chemist's Guide to Valence Bond Theory, Wiley-Inlerscience, New York, 2007.
36. L. F. Pacios, Comput Biol Chem. 2003, 27, 197.
37. Gaussian 03, Revision D.01, M.J. Frisch. G.W. Trucks. H. B. Schlegel. G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Pelersson, H. Nakalsuj'i, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakaj'ima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li. J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Volh, . Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, J. A. Pople, Gaussian, Inc., Wallingford CT, 2004.
38. K. Jug, E. Fasold, M. S. Gopinathan, J. Comput Chem. 1989, 10, 965.
39. K. Jug, Theor. Chim. Ada. 1975, 39, 301.
40. Y. Mo, W. Wu, Q. Zhang, J. Mol Struc. THEOCHEM 1993, 255, 237.
41. G. Ohanessian, P. C. Hiberty, unpublished results.
42. R. T. Sanderson, Polar Covalence, Academic Press, New York, 1983.
43. D. L. Lauvergnat, P. C. Hiberty, J. Mol. Struct. THEOCHEM 1995, 338, 283.
44. P. C. Hiberty, R. Ramozzi, L. Song, W. Wu, S. Shaik, Faraday Discuss. 2007, 135, 261.
45. J. M. Galbraith, E. Blank, S. Shaik, P. C. Hiberty, Chem. Eur. J. 2000, 6, 2425.