Nature of nonclassical bonds in closo-boranes: Nonlinear population analysis approach

Journal of Computational Chemistry

Volumn 20, Issue 10, 1999, Pages 1085-1090

  Torre, A ^a   Lain, L ^a   Bochicchio, R ^b   Ponec, R ^c  

^a UNIVERSITY OF THE BASQUE COUNTRY UPV EHU   (Spain)

^b Departamento de Fisica   (Argentina)

^c INSTITUTE OF CHEMICAL PROCESS FUNDAMENTALS   (Czech Republic)

Author keywords

Density matrices; Multicenter bonds; Population analysis

Indexed keywords

EID: 0004540238     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1096-987X(19990730)20:10<1085::AID-JCC10>3.0.CO;2-X     Document Type: Article

References (29)

1. Dixon, D. A.; Klier, D. A.; Halgreen, T. A.; Hall, J. H.; Lipscomb, W. N. J Am Chem Soc 1977, 99, 6226.
2. Aihara, J. J Am Chem Soc 1978, 100, 3339.
3. Graham, G. D.; Marinick, D. S.; Lipscomb, W. N. J Am Chem Soc 1980, 102, 2939.
4. Jug, K. In: Maruani, J., ed. Molecules in Physics, Chemistry and Biology, Vol. 3; Kluwer: Dordrecht, 1988; p. 149.
5. Bader, R. F. W.; Legare, D. A. Can J Chem 1992, 70, 657.
6. Tanako, K.; Izuho, M.; Hosoya, H. J Phys Chem 1992, 96, 6962.
7. Jemmis, E. D.; Subramarian, G.; Srivastava, I. H.; Gadre, S. R. J Phys Chem 1994, 88, 6445.
8. Jemmis, E. D.; Subramarian, G. J Phys Chem 1994, 98, 9222.
9. Burdett, J. K.; Eisenstein, O. J Am Chem Soc 1995, 117, 11939.
10. Schleyer, P. R.; Subramarian, G.; Dransfeld, A. J Am Chem Soc 1996, 118, 9988, and references therein.
11. Ponec, R.; Strnad, M. Int J Quantum Chem 1994, 50, 43.
12. Ponec, R.; Bochicchio, R. C. Int J Quantum Chem 1995, 54, 99.
13. Ponec, R.; Mayer, I. J Phys Chem A 1997, 101, 1738.
14. Ponec, R.; Uhlík, F. Croat Chem Acta 1996, 69, 941.
15. Bochicchio, R. C.; Ponec, R.; Lain, L.; Torre, A. J Phys Chem A 1998, 102, 7176.
16. Ponec, R.; Jug, K. Int J Quantum Chem 1996, 60, 75.
17. Bochicchio, R. C.; Ponec, R.; Uhlík, F. Inorg Chem 1997, 36, 5363.
18. Szabo, A.; Ostlund, N. S. Modern Quantum Chemistry; McGraw-Hill: New York, 1989.
19. Mulliken, R. S. J Chem Phys 1955, 23, 1833.
20. Wiberg, K. B. Tetrahedron 1968, 24, 1083.
21. Giambiagi, M.; de Giambiagi, M. S.; Filho, W. B. Chem Phys Lett 1981, 78, 541.
22. Mayer, I. Chem Phys Lett 1983, 97, 270.
23. Bochicchio, R. C. J Mol Struct (Theochem) 1991, 228, 209.
24. Sannigrahi, A. B.; Kar, T. Chem Phys Lett 1990, 173, 569.
25. Kar, T.; Sanchez-Marcos, E. Chem Phys Lett 1992, 192, 14.
26. Mundim, K. C.; Giambiagi, M.; de Giambiagi, M. S. J Phys Chem 1994, 98, 6118.
27. de Giambiagi, M. S.; Giambiagi, M.; Fortes, M. J Mol Struct (Theochem) 1997, 391, 141.
28. Ponec, R.; Torre, A.; Lain, L.; Bochicchio, R. C. Manuscript in preparation.
29. Schmidt, N. W.; Boatz, J. A.; Baldridge, K. K.; Koseki, S.; Elbert, M. S.; Lam, B. QCPE Bull 1997, 7, 115.