Philicity indices within the spin-polarized density-functional theory framework

Journal of Chemical Physics

Volumn 124, Issue 4, 2006, Pages

  Chamorro, E ^a   Perez P ^b   De Proft, F ^c   Geerlings, P ^c  

^a Universidad Nacional And s Bello UNAB   (Chile)

^b UNIVERSITY OF CHILE   (Chile)

^c VRIJE UNIVERSITEIT BRUSSEL   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

CONSTANT SPIN NUMBER; ELECTROPHILICITY; PHILICITY INDICES; SPIN-POLARIZED DENSITY-FUNCTIONAL THEORY FRAMEWORK;

ELECTRONS; HARDNESS; NUMERICAL METHODS; POLARIZATION;

PROBABILITY DENSITY FUNCTION;

EID: 31544441955     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2161187     Document Type: Article

References (42)

1. R. G. Parr, L. v. Szentpaly, and S. Liu, J. Am. Chem. Soc. 121, 1922 (1999).
2. P. Geerlings, F. De Proft, and W. Langenaeker, Chem. Rev. (Washington, D.C.) 103, 1793 (2003).
3. H. Chermette, J. Comput. Chem. 20, 129 (1999).
4. R. G. Parr and W. T. Yang, Annu. Rev. Phys. Chem. 46, 701 (1995).
5. M. Galvan, A. Vela, and J. L. Gazquez, J. Phys. Chem. 92, 6470 (1988).
6. R. Vargas, A. Cedillo, J. Garza, and M. Galvan, Reviews of Modern Quantum Chemistry 2, 936 (2002).
7. M. Galvan and R. Vargas, J. Phys. Chem. 96, 1625 (1992).
8. J. Robles and L. J. Bartolotti, J. Am. Chem. Soc. 106, 3723 (1984).
9. V. M. Garcia, O. Castell, M. Reguero, and R. Caballol, Mol. Phys. 87, 1395 (1996).
10. T. K. Ghanty and S. K. Ghosh, J. Am. Chem. Soc. 116, 3943 (1994).
11. R. Vargas and M. Galvan, J. Phys. Chem. 100, 14651 (1996).
12. R. Vargas, M. Galvan, and A. Vela, J. Phys. Chem. A 102, 3134 (1998).
13. J. Melin, F. Aparicio, M. Galvan, P. Fuentealba, and R. Contreras, J. Phys. Chem. A 107, 3831 (2003).
14. F. De Proft, S. Fias, C. Van Alsenoy, and P. Geerlings, J. Phys. Chem. A 109, 6335 (2005).
15. P. Perez, J. Andres, V. S. Safont, R. Contreras, and O. Tapia, J. Phys. Chem. A 109, 4178 (2005).
16. E. Chamorro and P. Perez, J. Chem. Phys. 123, 114107 (2005).
17. E. Chamorro, F. De Proft, and P. Geerlings, J. Chem. Phys. 123, 084104 (2005).
18. E. Chamorro, F. De Proft, and P. Geerlings, J. Chem. Phys. 123, 154104 (2005).
19. P. Perez, J. Andres, V. S. Safont, O. Tapia, and R. Contreras, J. Phys. Chem. A 106, 5353 (2002).
20. J. Olah, F. De Proft, T. Veszpremi, and P. Geerlings, J. Phys. Chem. A 108, 490 (2004).
21. P. K. Chattaraj, B. Maiti, and U. Sarkar, J. Phys. Chem. A 107, 4973 (2003).
22. J. Padmanabhan, R. Parthasarathi, U. Sarkar, V. Subramanian, and P. K. Chattaraj, Chem. Phys. Lett. 383, 122 (2004).
23. R. Parthasarathi, J. Padmanabhan, M. Elango, V. Subramanian, and P. K. Chattaraj, Chem. Phys. Lett. 394, 225 (2004).
24. P. K. Chattaraj, U. Sarkar, R. Parthasarathi, and V. Subramanian, Int. J. Quantum Chem. 101, 690 (2005).
25. L. R. Domingo, M. J. Aurell, P. Perez, and R. Contreras, J. Org. Chem. 68, 3884 (2003).
26. A. Aizman and R. Contreras, Journal of the Chilean Chemical Society 49, 107 (2004).
27. M. J. Aurell, L. R. Domingo, P. Perez, and R. Contreras, Tetrahedron 60, 11503 (2004).
28. L. R. Domingo, P. Perez, and R. Contreras, Letters in Organic Chemistry 2, 68 (2005).
29. P. Perez, A. Aizman, and R. Contreras, J. Phys. Chem. A 106, 3964 (2002).
30. A. Aizman, R. Contreras, and P. Perez, Tetrahedron 61, 889 (2005).
31. M. J. Frisch, G. W. Trucks, H. B. Schlegel, Gaussian 98, Revision A.9, Gaussian, Inc., Pittsburgh PA, 1998.
32. Reactive Intermediate Chemistry, edited by, Robert A. Moss, and, M. Jones, Jr., (Wiley, New York, 2004).
33. G. Bochc and J. C. W. Lohrenz, Chem. Rev. (Washington, D.C.) 101, 697 (2001).
34. D. Bourissou, O. Guerret, F. P. Gabbai, and G. Bertrand, Chem. Rev. (Washington, D.C.) 100, 39 (2000).
35. J. I. Seeman, Chem. Rev. (Washington, D.C.) 83, 83 (1983).
36. J. I. Seeman, J. Chem. Educ. 63, 42 (1986).
37. R. A. Moss, Acc. Chem. Res. 22, 15 (1989).
38. R. A. Moss, Acc. Chem. Res. 13, 58 (1980).
39. P. Perez, J. Phys. Chem. A 107, 522 (2003).
40. F. Bernardi, A. Bottoni, C. Canepa, M. Olivucci, M. A. Robb, and G. Tonachini, J. Org. Chem. 62, 2018 (1997).
41. J. Melin, F. Aparicio, M. Galvan, P. Fuentealba, and R. Contreras, J. Phys. Chem. 107, 3831 (2003).
42. J. Olah, T. Veszpremi, and M. T. Nguyen, Chem. Phys. Lett. 401, 337 (2005).