Behavior of the local reactivity descriptors during complexation: A case study of BXX′X″NH3 (X, X′, X″ = H, F)

Journal of Physical Chemistry A

Volumn 108, Issue 52, 2004, Pages 11838-11845

  Tanwar, Akhilesh ^a   Pal, Sourav ^a  

^a NATIONAL CHEMICAL LABORATORY   (India)

Author keywords

[No Author keywords available]

Indexed keywords

AMMONIA; APPROXIMATION THEORY; CARRIER CONCENTRATION; DERIVATIVES; FINITE DIFFERENCE METHOD; GROUND STATE; INTEGRATION; KINETIC ENERGY; MAXWELL EQUATIONS; PROBABILITY DENSITY FUNCTION;

CHEMICAL SYSTEMS; FUKUI FUNCTIONS; GLOBAL REACTIVITY DESCRIPTORS (GRD); HARD-SOFT ACID-BASE (HSAB);

MOLECULAR STRUCTURE;

EID: 11344267324     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp045924d     Document Type: Article

References (85)

1. Maksic, Z. B. Ed. Theoretical Models of Chemical Bonding: The Concept of the Chemical Bond; Springer-Verlag: Berlin, 1990.
2. (a) Cohen, M. H. Theory of Chemical Reactivity. Top. Curr. Chem. 1996, 183, 143.
3. (b) Morokuma, K. Acc. Chem. Res. 1977, 10, 294.
4. (a) Hanna, M. W.; Lippert, J. L. In Molecular Complexes; Foester, R., Ed.; Eleck: London, 1973; Vol. 1.
5. (b) Molecular Interactions: From van der Waals to Strongly Bound Complexes; Scheiner, S. Ed.; Wiley: New York, 1997.
6. (a) Mayer, I. Chem. Phys. Lett. 1983, 97, 270.
7. (b) Mayer, I. Chem. Phys. Lett. 1988, 148, 95.
8. (c) Maity, D. K.; Majumdar, D. K.; Bhattacharya, S. P. J. Mol. Struct. (THEOCHEM) 1995, 332, 1.
9. (d) Gopinathan, S.; Jug, K. Theor. Chim. Acta 1983, 63, 497.
10. (e) Bader, R. F. W. Atoms in Molecule: A Quantum Theory: Oxford University Press: Oxford, U.K., 1990.
11. (a) Pearson, R. G. Hard and Soft Acids and Bases, Dowden, Hutchinson, and Ross: Stroudsburg, PA, 1973.
12. (b) Pearson, R. G. J. Chem. Educ. 1987, 64, 561.
13. (c) Pearson, R. G. J. Am. Chem. Soc. 1963, 85, 3533.
14. Parr, R. G.; Yang, W. Density Functional Theory of Atoms and Molecules; Oxford University Press: Oxford, U.K., 1989.
15. (a) Parr, R. G.; Pearson, R. G. J. Am. Chem. Soc. 1983, 105, 7512.
16. (b) Parr, R. G.; Donnelly, R. A.; Levy, M.; Palke, W. E. J. Chem. Phys. 1978, 68, 3801.
17. (a) Chattaraj, P. K.; Lee, H.; Parr, R. G. J. Am. Chem. Soc. 1991, 113, 1855.
18. (b) Nalewajski, R. F. J. Am. Chem. Soc. 1984, 106, 944.
19. (c) Datta, D. Inorg. Chem. 1992, 31, 2797.
20. (a) De Proft, F.; Geerlings, P. Chem. Rev. 2001, 101, 1451.
21. (b) Geerlings, P.; De Proft, F.; Langenaeker, W. Chem. Rev. 2003, 103, 1793.
22. (c) Mendez, F.; Tamariz, J.; Geerlings, P. J. Phys. Chem. A 1993, 97, 4059 and references therein.
23. (a) Chatterjee, A.; Ebina, T.; Iwasaki, T. J. Phys. Chem. 2001, 105, 10694.
24. (b) Chatterjee, A.; Ebina, T.; Iwasaki, T. J. Phys. Chem. 2001, 105. 6187.
25. (c) Chatterjee, A.; Ebina, T.; Iwasaki, T. J. Phys. Chem. 1999, 103, 2489.
26. (d) Chandra, A. K.; Nguyen, M. T. J. Phys. Chem. A 1998, 102, 6181.
27. (e) Ponti, A. J. Phys. Chem. A 2000, 104, 8843.
28. (f) Parr, R. G.; Szentpaly, L. V.; Liu, S. J. Am. Chem. Soc. 1999, 121, 1922.
29. (g) Pal, S.; Vaval, N.; Roy, R. K. J. Phys. Chem. 1993, 97, 4404.
30. (h) Ghanty, T. K.; Ghosh, S. K. J. Phys. Chem. 1993, 97, 4951.
31. (i) Ghanty, T. K.; Ghosh, S. K. J. Phys. Chem. 1994, 98, 1840.
32. (j) Ghanty, T. K.; Ghosh, S. K. J. Phys. Chem. 1996, 100, 12295.
33. (j) Chattaraj, P. K.; Sengupta, S. J. Phys. Chem. 1996, 100, 16126.
34. (k) Chattaraj, P. K.; Fuentealba, P.; Gomez, B.; Contreras, R. J. Am. Chem. Soc. 2000, 122, 34.
35. (a) Ghanty, T. K.; Ghosh, S. K. J. Phys. Chem. 1994, 98, 1840.
36. (b) Ghanty, T. K.; Ghosh, S. K. J. Phys. Chem. 1996, 100, 17429.
37. (c) Ghanty, T. K.; Ghosh, S. K. J. Inorg. Chem. 1992, 32, 1951.
38. (d) Ghanty, T. K.; Ghosh, S. K. J. Chem. Soc., Chem. Commun. 1992, 20, 1502.
39. (a) Gazquez, J. L. J. Phys. Chem. A 1997, 101, 9464.
40. (b) Gazquez, J. L. J. Phys. Chem. A 1997, 101, 8967.
41. (a) Cohen, M. H.; Ganduglia-Pirovano, J. Chem. Phys. 1995, 103, 3543.
42. (b) Cohen, M. H.; Ganduglia-Pirovano, J. Chem. Phys. 1994, 101, 8988.
43. (a) Pal, S.; Chandrakumar, K. R. S. J. Am. Chem. Soc. 2000, 122, 4145.
44. (b) Chandrakumar, K. R. S.; Pal, S. J. Phys. Chem. A 2002, 106, 5737.
45. Chandrakumar, K. R. S.; Pal, S. J. Phys. Chem. B 2001, 105, 4541.
46. (a) Gazquez, J. L.; Mendez, F. J. Phys. Chem. 1994, 98, 4591.
47. (b) Gazquez, J. L.; Mendez, F. J. Am. Chem. Soc. 1994, 116, 9298.
48. Gazquez, J. L.; Martinez, A.: Mendez, F. J. Phys. Chem. 1993, 97, 4059.
49. Li, Y.; Evans, N. S. J. Am. Chem. Soc. 1995, 117, 7756.
50. Chandrakumar, K. R. S.; Pal, S. Colloids Surf., A 2002, 205, 127.
51. (a) Parr, R. G.; Yang, W. J. Am. Chem. Soc. 1984, 106, 4049.
52. (b)Yang, Y.; Parr, R. G. Proc. Natl. Acad. Sci. U.S.A. 1985, 821, 6723.
53. Lee, C.; Yang, W.; Parr, R. G. J. Mol. Struct. (THEOCHEM) 1988, 163, 305.
54. Langenaeker, W.; Demel, K.; Geerlings, P. J. Mol. Struct. (THEOCHEM) 1992, 259, 317.
55. Yang, W.; Mortier, W. J. J. Am. Chem. Soc. 1986, 108, 5708.
56. Fuentealba, P.: Perez, P.; Contreras, R. J. Chem. Phys. 2000, 113, 2544.
57. Russo, N.; Toscano. M.; Grand, A.: Mineva, T. J. Phys. Chem. 2000, 104, 4017.
58. Roy, R. K.; Krishnamurti, S.: Geerlings, P.: Pal, S. J. Phys. Chem. A 1998, 102, 3746.
59. Roy, R. K.: De Proft, F.; Geerlings, P. J. Phys. Chem. A 1998, 102, 7035.
60. Hohenberg, P.: Kohn, W. Phys. Rev. B 1964, 136, 864.
61. Sen, K. D., Ed. Chemical Hardness (Structure and Bonding); Springer-Verlag: Berlin, 1993; Vol. 80.
62. Pearson, R. G. J. Am. Chem. Soc. 1985, 107, 6801.
63. Parr, R. G.; Chattaraj, P. K. J. Am. Chem. Soc. 1991, 113, 1854.
64. Parr, R. G.; Yang, W. J. Am. Chem. Soc. 1984, 106, 4049.
65. (b) Yang, Y.; Parr, R. G. Proc. Natl. Acad. Sci. U.S.A. 1985, 82, 6723.
66. Perdew, J. P.; Parr, R. G.; Levy, M.; Balduz, J. L., Jr. Phys. Rev. Lett. 1982, 49, 1691.
67. Zhang, Y.; Yang, W. Theor. Chem. Acc. 2000, 103, 346.
68. For a review, see: Bachrach, S. M. In Reviews in Computational Chemistry. Vol. V.: Lipkowitz, K. B., Boyd, D. B., Eds.; VCH: New York, 1995; p 171.
69. Chattaraj, P. K.; Maiti, B.; Sarkar, U. J. Phys. Chem. 2003, 107, 4973.
70. (a) Lowdin, P. O. J. Chem. Phys. 1953, 21, 374.
71. (b) Lowdin, P. O. J. Chem. Phys. 1950, 18, 365.
72. (c) Mulliken, R. S. J. Chem. Phys. 1955, 23, 1833.
73. Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.: Gordon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S. J.; Windus, T. L.; Dupuis, M.; Montgomery, J. A. J. Comput. Chem. 1993, 14, 1347.
74. Pal, S.: Roy, R. K.; Chandra, A. K. J. Phys. Chem. 1994, 98, 2314.
75. (a) Roy, R. K.; Pal, S.; Hirao, K. J. Chem. Phys. 1999, 110, 8236.
76. (b) Roy, R. K.; Hirao, K.; Pal, S. J. Chem. Phys. 2000, 113, 1372.
77. (a) Krishnamurti, S. M.; Roy, R. K.; Vetrivel, R.; Iwata, S.; Pal, S. J. Phys. Chem. 1997, 101, 7253.
78. (b) Bultinck, P.; Carbo-Dorca, R.: Langenaekar, W. J. Chem. Phys. 2003, 118, 4349.
79. (a) Richardson, T. B.; de Gala, S.; Crabtree, R. H. J. Am. Chem. Soc. 1995, 117, 12875.
80. (b) Dillen, J.; Verhoeven, P. J. Phys. Chem. A 2003, 107, 2570.
81. (c) Li, J. S.; Zhao, F.; Jing, F. Q. J. Chem. Phys. 2002, 116, 25.
82. (d) Klooster, W. T.; Koetzle, T. F.; Siegbahn, P. E. M.; Richardson, T. B.; Crabtree, R. H. J. Am. Chem. Soc. 2000, 121, 6337.
83. (e) Popelier, P. L. A. J. Phys. Chem. A 1998, 102, 1873 and references therein.
84. (a) Pears, D. A.; Shahriari-Zavareh, H.; Stoddart, J. F.; Slawin, A. M. Z.; Crosby, J.; Allwood, B. L.; Williams, D. J. Acta Crystathgr., Sect. C: Cryst. Struct. Commun. 1988, C44, 1118.
85. (b) Pears, D. A.; Shahriari-Zavareh, H.; Stoddart, J. F.; Crosby, J.; Allwood, B. L.; Slawin, A. M. Z.: Williams, D. J. Acta Crystallogr., Sect. C: Cryst. Struct. Commun. 1988, C44, 1112.