A density functional and thermochemical study of M-X bond lengths and energies in [MX6]2- complexes: LDA versus Becke88/Perdew86 gradient-corrected functionals

Journal of Physical Chemistry A

Volumn 101, Issue 26, 1997, Pages 4793-4798

  Deeth, Robert J ^a   Jenkins, H Donald Brooke ^a  

^a UNIVERSITY OF WARWICK   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

BOND STRENGTH (CHEMICAL); CHEMICAL BONDS; ELECTRONIC DENSITY OF STATES; HALOGEN COMPOUNDS; THERMODYNAMIC PROPERTIES; TRANSITION METAL COMPOUNDS;

BOND ENERGY; BOND LENGTH; THERMOCHEMISTRY;

COMPLEXATION;

EID: 0031169387     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp970374n     Document Type: Article

References (56)

1. (a) Deeth, R. J. Structure and Bonding; 1995, 82, 1.
2. (b) Ziegler, T. Chem. Rev. 1991, 91, 651.
3. (c) Labanowski, J. K.; Andzelm, J. W. Density Functional Methods in Chemistry; Springer-Verlag: New York, 1991.
4. (d) Bray, M. R.; Deeth, R. J. Inorg. Chem. 1996, 35, 5720.
5. (e) Deeth, R. J.; Elding, L. I. Inorg. Chem. 1996, 35, 5019.
6. Veillard, A. Chem. Rev. 1991, 91, 743.
7. (a) Becke, A. D. J. Chem. Phys. 1992, 96, 2155.
8. (b) Bray, M. R.; Deeth, R. J.; Paget, V. J.; Sheen, P. D. Int. J. Quantum Chem. 1997, 61, 85.
9. (a) Becke, A. D. Phys. Rev. 1988, A38, 3098.
10. (b) Perdew, J. P. Phys. Rev. 1986, B33, 8822.
11. (c) Perdew, J. P. Phys. Rev. 1987, B34, 7406.
12. (a) Wang, Y.; Perdew, J. P. Phys. Rev. 1991, B43, 8911.
13. (b) Perdew, J. P. Physica 1991, B172, 1.
14. -1 compared to the values used in 1979 (eqs 57-64 of ref 7a) to calculate the original bond energies.
15. (a) Jenkins, H. D. B.; Pratt, K. F. Adv. Inorg. Chem. Radiochem. 1979, 22, 1.
16. (b) Jenkins, H. D. B.; Pratt, K. F. Prog. Solid State Chem. 1979, 12, 125.
17. (c) Blandamer, M. J.; Burgess, J.; Hamshere, S. J.; Peacock, R. D.; Rogers, J. H.; Jenkins, H. D. B. J. Chem. Soc., Dalton Trans. 1981, 726.
18. (a) Jenkins, H. D. B.; Pratt, K. F. Proc. Roy. Soc. London 1977, A356, 115.
19. (b) Jenkins, H. D. B.; Pratt, K. F. Comput. Phys. Commun. 1978, 5, 341.
20. (c) Jenkins, H. D. B.; Pratt, K. F. J. Chem. Soc., Faraday Trans. 2 1978, 74, 968.
21. (d) Pratt, K. F. Ph.D. Thesis, University of Warwick, Coventry, 1978.
22. (a) Jenkins, H. D. B.; Sharman, L.; Finch, A.; Gates, P. N. Inorg. Chem. 1996, 35, 6316.
23. (b) Jenkins, H. D. B. Polyhedron 1996, 15, 2831.
24. Basolo, F.; Pearson, R. G. Mechanisms of Inorganic Reactions; Wiley: New York, 1958.
25. Jenkins, H. D. B. In Handbook of Chemistry and Physics, 6th ed.; Lide, D. R., Ed.; CRC Press: Boca Raton, 1995-1996.
26. Wagman, D. D.; Evans, W. H.; Parker, V. B.; Schumm, R. H.; Halow, I.; Bailey, S. M.; Churney, K. L.; Nuttall, R. L. NBS Tables of Chemical Thermodynamic Properties. J. Phys. Chem. Ref. Data 1982, 11 (Suppl. 2).
27. (a) Hopkins, K. G. G. Ph.D. Thesis, University of Hull, 1970.
28. (b) Moore, C. E. Analysis of Optical Spectra; NSRDS-NBS34; Office of Reference Data, National Bureau of Standards, U.S. Government Printing Office: Washington, DC, 1958.
29. (c) Moore, C. E. Ionisation Potentials and Ionisation Limits Derived from the Analysis of Optical Spectra; National Standard Reference Data Series 34; National Bureau of Standards, U.S. Government Printing Office: Washington, DC, 1970.
30. (d) Sugar, J.; Corliss, C. Atomic Energy Levels of Iron Period Elements: Potassium through Nickel. J. Phys. Chem. Ref. Data 1985, 14 (Suppl. 2).
31. (e) Lide, D. R. Handbook of Chemistry and Physics; 76th ed.; Lide, D. R., Ed.; CRC Press: Boca Raton, 1995-1996.
32. (f) Efimov, A. I.; Belorukova, L. P. Russ. J. Inorg. Chem. (Transl. of Zh. Neorg. Khim.) 1967, 12, 792.
33. (g) Pedley, J. D. CATCH Thermochemical Tables; University of Sussex, 1974.
34. (h) Korol'kov, D. V.; Efimov, A. I. Probl. Sovrem. Khim. Koord. Soedin. 1966, 1, 215.
35. (i) Rossini, F. D.; Wagman, D. D.; Evans, W. H.; Levine, S.; Jaffe, I. Natl. Bur. Stand. Circ (U.S.) 1952, 500.
36. (j) Welsh, W. A.; Brill, T. B.; Thompson, P. T.; Wood, R. H.; Gearhart, R. C. Inorg. Chem. 1974, 13, 1797.
37. (k) Shchukarev, S. A.; Vasil'kova, C. V.; Korol'kov, D. V. Russ. J. Inorg. Chem. (Transl. of Zh. Neorg. Khim). 1964, 9, 980.
38. (l) Gelbman, P.; Westland, A. D. J. Chem. Soc., Dalton Trans. 1974, 1598.
39. (m) Peacock, R. D. Private Communication.
40. (n) Korol'kov, D. V.; Efimov, A. I. Russ. J. Inorg. Chem. (Transl. of Zh. Neorg. Khim.) 1970, 15, 1759.
41. (o) Parker, V. B.; Wagman, D. D.; Evans, W. H. NBS Tech. Note. (U.S.) 1971, 270.
42. (p) Busey, R. H.; Gayer, K. H.; Gilbert, R. A.; Bevan, R. B. J. Phys. Chem. 1966, 70, 2609.
43. (q) Blandamer, M. J.; Burgess, J.; Hamshere, S. J.; Peacock, R. D.; Rogers, J. H.; Jenkins, H. D. B. J. Chem. Soc., Dalton Trans. 1981, 726.
44. (r) Wagman, D. D.; Evans, W. H.; Parker, V. B.; Schumm, R. H. Chemical Thermodynamic Properties of Sodium, Potassium and Rubidium: An Interim Tabulation of Selected Values; NBSIR 76-1034; Office of Standard Reference Data, National Bureau of Standards, U.S. Government Printing Office; Washington, DC, 1973.
45. (s) Burgess, J.; Cartwright, S. J. J. Chem. Soc., Dalton Trans. 1975, 100.
46. (t) Goldberg, R. N.; Hepler, L. G. Chem. Rev. 1968, 68, 229.
47. (u) Bamburov, V. G. Trudy Inst. Khim. Uralskogo. Felialia AN SSSR 1963, 7, 27.
48. (v) Shidlovskii, A. A. Zh. Fiz. Khim. 1964, B19, 1237.
49. (w) Shchkarev, S. A.; Vasil'kova, C. V.; Korol'kov, D. V. Russ. J. Inorg. Chem. 1964, 9, 980.
50. Kohn, W.; Sham, L. J. Phys. Rev. 1956, 140, A1133.
51. (a) Baerends, E. J.; Ellis, D. E.; Ros, P. Chem. Phys. 1973, 2, 41.
52. (b) te Velde, B.; Baerends, E. J. Int. J. Quantum Chem. 1988, 33, 87.
53. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
54. Versluis, L.; Ziegler, T. J. Chem. Phys. 1988, 88, 322.
55. Snijders, J. G.; Baerends, E. J. Mol. Phys. 1978, 36, 1789.
56. (b) Snijders, J. G.; Baerends, E. J.; Ros, P. Mol. Phys. 1979, 38, 1909.