Comparative electronic analysis between hydrogen transfers in the CH4/CH3+, CH4/CH3·, and CH4/CH3- systems: On the electronic nature of the hydrogen (H-, H·, H+) being transferred. II. Analysis of electron- pair interactions from intracule and extracule densities

Canadian Journal of Chemistry

Volumn 78, Issue 3, 2000, Pages 328-337

  Fradera, Xavier ^a   Duran, Miquel ^a   Mestres, Jordi ^b  

^a UNIVERSITY OF GIRONA   (Spain)

^b NV ORGANON   (Netherlands)

Author keywords

Electron pair density; Extracule density; Hydrogen transfer; Intracule density; Topological density analysis

Indexed keywords

HYDROGEN; PROTON;

ARTICLE; CHEMICAL REACTION KINETICS; ELECTROCHEMICAL ANALYSIS; ELECTRON TRANSPORT; HYDROGEN BOND; ION PAIR EXTRACTION; MATHEMATICAL ANALYSIS; PROTON TRANSPORT;

EID: 0034089838     PISSN: 00084042     EISSN: None     Source Type: Journal    
DOI: 10.1139/cjc-78-3-328     Document Type: Article

References (49)

1. C.G. Swain, R.A. Wiles, and R.F.W. Bader. J. Am. Chem. Soc. 83, 1945 (1961).
2. I.H. Williams, A.B. Miller, and G.M. Maggiora. J. Am. Chem. Soc. 112, 530 (1990).
3. A.E. Pain and I.H. Williams. J. Chem. Soc. Chem. Commun. 1417 (1991).
4. (a) Z. Latajka and S. Scheiner. Int. J. Quantum Chem. 29, 285 (1986);
5. (b) S. Scheiner and Z. Latajka. J. Phys. Chem. 91, 724 (1987);
6. (c) A.D. Isaacson, L. Wang, and S. Scheiner. J. Phys. Chem. 97, 1765 (1993).
7. R.V. Stanton and K.M. Merz Jr. J. Chem. Phys. 101, 6658 (1994).
8. B. Kallies and R. Mitzner. J. Mol. Model. (Electronic Publication) 1, 68 (1995).
9. M.J.S. Dewar and E. Haselbach. J. Am. Chem. Soc. 92, 590 (1970).
10. M.T. Rayez-Meaume, J.J. Dannenberg, and J.L. Whitten. J. Am. Chem. Soc. 100, 747 (1978).
11. M. Sana, G. Leroy, and J.L. Villaveces. Theor. Chim. Acta, 65, 109 (1984).
12. E. Wünsch, J.M. Lluch, A. Oliva, and J. Bertrán. J. Chem. Soc., Perkin Trans. 2, 211 (1987).
13. C. Musgrave, J.K. Perry, R.C. Merkle, and W.A. Goddard, III. Nanotechnology, 2, 187 (1991).
14. (a) M.R. Pederson. Chem. Phys. Lett. 230, 54 (1994);
15. (b) D. Porezag and M.R. Pederson. J. Chem. Phys. 102, 9345 (1995).
16. J.M. Tedder. Angew. Chim. Int. Ed. Engl. 21, 401 (1982).
17. (a) J. Mestres, A. Lledós, M. Duran, and J. Bertrán. THEOCHEM, 260, 259 (1992);
18. (b) J. Mestres, M. Duran, and J. Bertrán. Theor. Chim. Acta, 88, 325 (1994);
19. J. Mestres and P.C. Hiberty. New J. Chem. 20, 1213 (1996).
20. J. Mestres, M. Duran, and J. Bertrán. Can. J. Chem. 74, 1253 (1996).
21. R. Sustman, W. Sicking, and G.E. Schulz. Angew. Chem. Int. Ed. Engl. 28, 1023 (1989).
22. E. Besalú, R. Carbó, J. Mestres, and M. Sola. Top. Curr. Chem. 173, 31 (1995).
23. R.F.W. Bader. Atoms in molecules: a quantum theory. Oxford University Press, Oxford, U.K. 1990.
24. R.F.W. Bader and G.L. Heard. J. Chem. Phys. 111, 8789 (1999); and refs. therein.
25. X. Fradera, M. Austen, and R.F.W. Bader. J. Chem. Phys. 103, 304 (1999).
26. J. Cioslowski and G. Liu. J. Chem. Phys. 105, 8187 (1996).
27. X. Fradera, M. Duran, and J. Mestres. J. Chem. Phys. 107, 3576 (1997).
28. J. Cioslowski and G. Liu. J. Chem. Phys. 105, 4151 (1996).
29. A.J. Coleman. Int. J. Quantum Chem. S1, 457 (1967).
30. (a) R. Krishan, J.S. Binkley, R. Seeger, and J.A. Pople. J. Chem. Phys. 72, 650 (1980);
31. T. Clark, J. Chandreshakar, G.W. Spitznagel, and P. von Schleyer. J. Comput. Chem. 4, 294 (1983);
32. M.J. Frisch, J.A. Pople, and J.S. Binkley. J. Chem. Phys. 80, 3265 (1984).
33. M.W. Schmidt, K.K. Baldridge, J.A. Boate, S.T. Elbert, M.S. Gordon, J.H. Jensen, S. Koseki, N. Matsunaga, K.A. Nguyen, S.S. Su, T.L. Windus, M. Dupuis, and J.A. Montgomery. GAMESS, J. Comput. Chem. 14, 1347 (1993).
34. E.R. Davidson. Reduced density matrices in quantum chemistry. Academic, New York, U.S.A. 1976.
35. C. Sarasola, L. Domínguez, M. Aguado, and J.M. Ugalde. J. Chem. Phys. 96, 6778 (1992).
36. J. Wang and V.H. Smith Jr. Chem. Phys. Lett. 220, 331 (1994).
37. H. Matsuyama, T. Koga, E. Romera, and J. Dehesa. Phys. Rev. A: At. Mol. Opt. Phys. 57, 1759 (1998).
38. T. Koga, H. Matsuyama, E. Romera, and J. Dehesa. Phys. Rev. A: At. Mol. Opt. Phys. 57, 4212 (1998).
39. A. Sarsa, F.J. Gálvez, and E. Buendía. J. Chem. Phys. 109, 7075 (1998).
40. J. Cioslowski and G. Liu. J. Chem. Phys. 109, 8225 (1998).
41. A.J. Thakkar, A.N. Tripathi, and V.H. Smith, Jr. Int. J. Quantum Chem. 26, 157 (1984).
42. J. Wang, A.N. Tripathi, and V.H. Smith. J. Chem. Phys. 97, 9188 (1992).
43. J. Wang, A.N. Tripathi, and V.H. Smith. J. Phys. B: At. Mol. Opt. Phys. 26, 205 (1993).
44. J. Wang and V.H. Smith. Theor. Chim. Acta, 88, 35 (1994).
45. J. Wang and V.H. Smith. Int. J. Quantum Chem. 49, 147 (1994).
46. J. Cioslowski and G. Liu. J. Chem. Phys. 110, 1882 (1999).
47. J. Cioslowski and G. Liu. J. Chem. Phys. 111, 3401 (1999).
48. (a) X. Fradera, M. Duran, and J. Mestres. Theor. Chem. Acc. 99, 44 (1998);
49. (b) X. Fradera, M. Duran, and J. Mestres. Adv. Mol. Sim. 2, 215 (1998).