Regioselectivity in the chemical reactions between molecules and protons: A quantum fluid density functional study

Journal of Physical Chemistry A

Volumn 108, Issue 4, 2004, Pages 658-664

  Chattaraj, P K ^a   Maiti, B ^a  

^a INDIAN INSTITUTE OF TECHNOLOGY   (India)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; EQUATIONS OF MOTION; GROUND STATE; MOLECULES; PARTIAL DIFFERENTIAL EQUATIONS; PROBABILITY DENSITY FUNCTION; PROTONS; QUANTUM THEORY;

ELECTRONIC EXCITATION; EXCITED STATE DENSITY FUNCTIONAL THEORY; HARD-SOFT ACID-BASE PRINCIPLE; QUANTUM FLUID DENSITY FUNCTIONAL FRAMEWORK; REGIOSELECTIVITY; TIME-DEPENDENT DENSITY FUNCTIONAL THEORY; WAVE FUNCTION;

CHEMICAL REACTIONS;

EID: 0442295461     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp035156a     Document Type: Article

References (81)

1. Kulander, K. C.; Sandhya Devi, K. R.; Koonin, S. E. Phys. Rev. A 1982, 25, 2968.
2. Rudd, M. E.; Kim, Y. K.; Madison, D. H.; Gay, T. J. Rev. Mod. Phys. 1992, 64, 441.
3. Datz, S.; Hippler, R.; Anderson, L. H.; Dittner, P. F.; Knudson, H.; Krasuse, H. F.; Miller, P. D.; Pepniller, P. L.; Rossel, T.; Schuch, R.; Stolterfoht, N.; Yanazaki, Y.; Vane, C. R. Phys. Rev. A 1990, 41, 3559.
4. Runge, K.; Micha, D. A.; Feng, E. Q. Int. J. Quantum Chem. 1990, 24, 781.
5. Deumens, E.; Diz, A.; Taylor, H.; Öhrn, Y. J. Chem. Phys. 1992, 96, 6820.
6. Kimura, M.; Lin, C. D. Phys. Rev. A 1986, 34, 176.
7. Fritsch, W.; Lin, C. D. J. Phys. B 1986, 19, 2683.
8. Singal, R.; Lin, C. D. J. Phys. B 1991, 24, 251.
9. Burgdörfer, J.; Dube, L. J. Phys. Rev. Lett. 1984, 52, 2225.
10. Deb, B. M.; Chattaraj, P. K.; Mishra, S. Phys. Rev. A 1991, 43, 1248.
11. Winter, T. G. Phys. Rev. A 1992, 44, 4353.
12. Dowek, D.; Houver, C. J.; Pommier, J.; Richter, C.; Royer, T.; Anderson, N.; Palsdottier, B. Phys. Rev. Lett. 1990, 64, 1713.
13. Houver, C. J.; Dowek, D.; Richter, C.; Anderson, N. Phys. Rev. Lett. 1992, 68, 162.
14. Cline, R. A.; Westerveld, W. B.; Risley, J. S. Phys. Rev. A 1991, 43, 1611.
15. Rudd, M. E.; Kim, Y. K.; Madison, D. H.; Gallagher, J. W. Rev. Mod. Phys. 1985, 57, 965.
16. Phase Ion Chemistry; Bowers, M. T., Ed.; Academic press: New York, 1979; Vols. 1 and 2.
17. Woods, R. C.; Gudemann, C. S.; Dickman, R. L.; Goldsmith, P. F.; Huguenin, G. R.; Irvine, W. M.; Hjalmarson, A.; Nyman, L. A.; Olofsson, H. Astrophys. J. 1983, 270, 583.
18. Pearson, R. G. Chemical Hardness: Application from Molecules to Solid; Wiley-VCH: Weinheim, Germany, 1997.
19. Sen, K. D.; Mingos, D. M. P. Chemical Hardness: Structure and Bonding; Vol. 80: Springer: Berlin, 1993.
20. Parr, R. G.; Yang, W. Density Functional Theory of Atoms and Molecules; Oxford University Press: Oxford, England, 1989.
21. (a) Pearson, R. G. Hard and Soft Acids and Bases; Dowden Hutchinson & Ross: Stroudsberg, PA, 1973.
22. (b) Parr, R. G.; Pearson, R. G. J. Am. Chem. Soc. 1983, 105, 7512.
23. Pearson, R. G. J. Chem. Educ. 1987, 64, 561.
24. Pearson, R. G. Acc. Chem. Res. 1993, 26, 250.
25. (a) Parr, R. G.; Chattaraj, P. K. J. Am. Chem. Soc. 1991, 113, 1854.
26. (b) Chattaraj, P. K.; Liu, G. H.; Parr, R. G. Chem. Phys. Lett. 1995, 237, 177.
27. (c) Ayers, P. W.; Parr, R. G. J. Am. Chem. Soc. 2000, 122, 2010.
28. Chattaraj, P. K. Indian Natl. Sci. Acad. Part A 1996, 62, 513.
29. (a) Chattaraj, P. K.; Lee, H.; Parr, R. G. J. Am. Chem. Soc. 1991, 113, 1855.
30. (b) Chattaraj, P. K.; Schleyer, P. v. R. J. Am. Chem. Soc. 1994, 116, 1067.
31. (c) Cedillo, A.; Chattaraj, P. K.; Parr, R. G. Int. J. Quantum Chem. (M. Zerner Special Issue) 2000, 77, 403.
32. (d) Chattaraj, P. K.; Nath, S. Indian J. Chem., Sect. A 1994, 33, 842.
33. (a) Politzer, P. J. Chem. Phys. 1987, 86, 1072.
34. (b) Ghanty, T. K.; Ghosh, S. K. J. Phys. Chem. 1993, 97, 4951.
35. (c) Fuentealba, P.; Reyes, O. J. Mol. Struct.: THEOCHEM 1993, 828, 65.
36. (d) Fuentealba, P.; Simon-Manso, Y. J. Phys. Chem. A 1998, 102, 2029.
37. (a) Chattaraj, P. K.; Singupta, S. J. Phys. Chem. 1996, 100, 16126.
38. (b) Ghanty, T. K.; Ghosh, S. K. J. Phys. Chem. 1996, 1000, 12295.
39. Pearson, R. G.; Palke, W. E. J. Phys. Chem. 1992, 100, 16126.
40. Galván, M.; Pino, A. D.; Joannopoulos, J. D. Phys. Rev. Lett. 1993, 70, 21.
41. Pal, S.; Vaval, N.; Roy, R. K. J. Phys. Chem. 1993, 97, 4404.
42. (a) Chattaraj, P. K.; Poddar, A. J. Phys. Chem. A 1998, 102, 9944.
43. Chattaraj, P. K.; Poddar, A. J. Phys. Chem. A 1999, 103, 1274.
44. Chattaraj, P. K.; Poddar, A. J. Phys. Chem. A 1999, 103, 8691.
45. (b) Chattaraj, P. K.; Sengupta, S. J. Phys. Chem. A 1997, 101, 7893.
46. (c) Chattaraj, P. K.; Maiti, B. J. Am. Chem. Soc. 2003, 125, 2705.
47. (a) Hohenberg, P.; Kohn, W. Phys. Rev. B 1964, 136, 864.
48. (b) Kohn, W.; Sham, L. Phys. Rev. A 1965, 140, 1133.
49. (a) Runge, E.; Gross, E. K. U. Phys. Rev. Lett. 1984, 52, 997.
50. Dhara, A. K.; Ghosh, S. K. Phys. Rev. A 1987, 311, 47.
51. Singh, R.; Deb, B. M. Phys. Rep. 1999, 311, 47.
52. (a) Gunnarson, O.; Lundqvist, B. I. Phys. Rev. B 1976, 13, 4274.
53. (b) Ziegler, T.; Rauk, A.; Baerends, E. J. Theor. Chim. Acta 1977, 43, 261.
54. (c) von Barth, U. Phys. Rev. A 1979, 20, 1693.
55. (a) Theophilou, A. J. Phys. C 1979, 12, 5419.
56. (b) Hadjisavvas, N.; Theophilou, A. Phys. Rev. A 1985, 32, 720.
57. (c) Kohn, W. Phys. Rev. A 1986, 34, 5419.
58. (d) Gross, E. K. U.; Oliveira, L. N.; Kohn, W. Phys. Rev. A 1988, 37, 2805, 2809.
59. (e) Oliveira, L. N.; Gross, E. K. U.; Kohn, W. Phys. Rev. A 1988, 37, 2821.
60. (a) Berkowitz, M.; Ghosh, S. K.; Parr, R. G. J. Am. Chem. Soc. 1985, 107, 6811.
61. (b) Ghosh, S. K.; Berkowitz, M. J. Chem. Phys. 1985, 83, 2976.
62. Parr, R. G.; Yang, W. J. Am. Chem. Soc. 1984, 106, 2976.
63. Chattaraj, P. K.; Maiti, B. J. Phys. Chem. A 2001, 105, 169.
64. Fuentealba, P.; Simon-Manso, Y.; Chattaraj, P. K. J. Phys. Chem. A 2000, 122, 348.
65. Deb, B. M.; Chattaraj, P. K. Phys. Rev. A 1989, 39, 1639.
66. Dey, B. K.; Deb, B. M. Int. J. Quantum Chem. 1995, 56, 707.
67. Becke, A. D. J. Chem. Phys. 1986, 84, 4524.
68. Ghosh, S. K.; Deb, B. M. J. Phys. B 1994, 27, 381.
69. Brual, G.; Rothstein, S. M. J. Chem. Phys. 1978, 101, 7893.
70. Chattaraj, P. K.; Sengupta, S. J. Phys. Chem. A 1999, 103, 6122.
71. Madelung, E. Z. Phys. 1926, 40, 322.
72. (a) Deb, B. M.; Ghosh, S. K. J. Chem. Phys. 1982, 77, 342.
73. (b) Bartolotti, L. J. Phys. Rev. A 1982, 26, 2243.
74. Fuentealba, P. J. Chem. Phys. 1995, 103, 6571.
75. Parr, R. G. J. Phys. Chem. 1988, 92, 6571.
76. Snyder, L. C.; Basch, H. Molecular Wave Functions and Properties: Tabulated from SCF Calculations in a Gaussian Basis Set; Wiley & Sons: New York, 1972.
77. Gudeman, S. C.; Woods, R. C. Phys. Rev. Lett. 1982, 48, 1344.
78. (a) Oláh, J.; Alsenoy, C. V.; Sannigrahi, A. B. J. Phys. Chem. A 2002, 106, 3885.
79. (b) Klopman, G. J. Am. Chem. Soc. 1968, 90, 223.
80. (c) Dixon, D. A.; Komornicki, A.; Kraemer, W. P. J. Chem. Phys. 1984, 81, 3603.
81. Chattaraj, P. K.; Maiti, B. J. Am. Chem. Soc. 2003, 125, 2705.