Density functional theory-based prediction of the formation constants of complexes of ammonia in aqueous solution: Indications of the role of relativistic effects in the solution chemistry of gold(I)

Inorganic Chemistry

Volumn 44, Issue 20, 2005, Pages 7175-7183

  Hancock, Robert D ^a   Bartolotti, Libero J ^b  

^a UNIVERSITY OF NORTH CAROLINA WILMINGTON   (United States)

^b EAST CAROLINA UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AMMONIA; GOLD; QUATERNARY AMMONIUM DERIVATIVE; WATER;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; LUMINESCENCE; SOLUTION AND SOLUBILITY; THERMODYNAMICS;

AMMONIA; GOLD; LUMINESCENT MEASUREMENTS; MODELS, MOLECULAR; QUATERNARY AMMONIUM COMPOUNDS; SOLUTIONS; THERMODYNAMICS; WATER;

EID: 26944494855     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic050471s     Document Type: Article

References (53)

1. Burger, K., Ed. Biocoordination Chemistry: Coordination Equilibria in Biologically Active Systems; Ellis Horwood: New York, 1990.
2. (b) Lippard, S. J.; Berg, J. M. Principles of Bioinorganic Chemistry; University Science Books: Mill Valley, CA, 1994.
3. (c) Frausto da Silva, J. J. R.; Williams, R. J. P. The Biological Chemistry of the Elements; Oxford University Press: Oxford, U.K., 1991.
4. (d) Cowan, J. A. Inorganic Biochemistry: An Introduction, 2nd ed.; Wiley-VCH: New York, 1997.
5. (e) Kaim, W.; Schwederski, B. Bioinorganic Chemistry: Inorganic Elements in the Chemistry of Life; Wiley-VCH: Weinheim, Germany 1994.
6. Steinnes, E., Salbu, B., Eds. Trace Elements in Natural Waters; CRC Press: Boca Raton, FL, 1995.
7. Bianchi, A.; Calabi, L.; Corana, F.; Fontana, S.; Losi, P.; Maiocchi, A.; Paleari, L.; Valtancoli, B. Coord. Chem. Rev. 2000, 204, 309.
8. (b) See Orvig, C.; Abrams, M. Chem. Rev. 1999, 99, 2201 and the following papers in that issue.
9. Hancock, R. D.; Marsicano, F. Inorg. Chem. 1978, 17, 560.
10. Hancock, R. D.; Marsicano, F. Inorg. Chem. 1980, 19, 2709.
11. Hancock, R. D.; Marsicano, F. J. Chem. Soc., Dalton Trans. 1976, 1096.
12. Hancock, R. D.; Cukrowski, I.; Baloyi, J.; Mashishi, J. J. Chem. Soc., Dalton Trans. 1993, 2895.
13. Mulla, F.; Marsicano, F.; Nakani, B. S.; Hancock, R. D. Inorg. Chem. 1985, 24, 3076.
14. Hancock, R. D. Analyst 1997, 122, 51R.
15. Koch, W.; Holthausen, M. C. A Chemist's Guide to Density Functional Theory; Wiley-VCH: Weinheim, Germany, 2001.
16. Martell, A. E.; Smith, R. M. Critical Stability Constants; Plenum Press: New York, 1974-1985; Vol. 1-6.
17. Erras-Hanauer, H.; Clark, T.; van Eldik, R. Coord. Chem. Rev. 2003, 233, 238.
18. The present work has been reported as a preliminary communication: Hancock, R. D.; Bartolotti, L. J. J. Chem. Soc., Chem. Commun. 2004, 534.
19. Rustad, J. R.; Dixon, D. A.; Rosso, K. M.; Felmy, A. R. J. Amer. Chem. Soc. 1999, 121, 3234.
20. (b) Rosso, K. M.; Rustad, J. R.; Gibbs, G. V. J. Phys. Chem. 2002, 106, 8133.
21. Li, J.; Fisher, C. L.; Chen, J. L.; Bashford, D.; Noodleman, L. Inorg. Chem. 1996, 35, 4649.
22. Koltsoyannis, N. J. Chem. Soc., Dalton Trans. 1997, 1.
23. Pearson, R. G.; Mawby, R. J. Halogen Chem. 1967, 3, 55.
24. (b) Pearson, R. G. Coord. Chem. Rev. 1990, 90, 403.
25. Pearson, R. G. Chemical Hardness; Wiley-VCH: Weinheim, Germany 1997.
26. Parr, R. G.; Yang, W. Density-Functional Theory of Atoms and Molecules; Oxford University Press: New York, 1989.
27. DMol3 is available from Accelrys, San Diego, CA.
28. Delley, B. Modern Density Functional Theory: A Tool for Chemistry, Vol. 2 of Theoretical and Computational Chemistry; Seminario, J. M., Politzer, P., Eds.; Elsevier: Amsterdam, 1995.
29. Delley, B. J. Chem. Phys. 1990, 92, 508.
30. Becke, A. D. J. Chem. Phys. 1988, 88, 105.
31. Tsuneda, T.; Hirao, K. Chem. Phys. Lett. 1997, 268, 510.
32. Delley, B. Int. J. Quant. Chem. 1998, 69, 423.
33. Miller, W. H.; Handy, N. C.; Adams, J. E. J. Chem. Phys. 1980, 72, 99.
34. McQuarrie, D. A. Statistical Mechanics; Harper & Row: New York, 1976.
35. Hancock, R. D.; Siddons, C. J.; Oscarson, K. A.; Reibenspies, J. H. Inorg. Chim. Acta 2004, 357, 723.
36. Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, United Kingdom.
37. Taagapera, M.; Henderson, W. G.; Brownlee, R. T. C.; Beauchamp, J. L.; Holtz, D.; Taft, R. W. J. Amer. Chem. Soc. 1972, 94, 1369.
38. Drago, R. S.; Vogel, G. C.; Needham, T. E. J. Am. Chem. Soc. 1971, 93, 6014.
39. Drago, R. S. Struct. Bonding 1973, 15, 73.
40. Shannon, R. D. Acta Crystallogr. 1976, A32, 751.
41. Greenwood, N. N.; Earnshaw, A. Chemistry of the Elements, 2nd ed.; Butterworth-Heineman: Oxford, U.K., 1997; p 1263.
42. Martell, A. E.; Hancock, R. D. Metal Complexes in Aqueous Solutions; Plenum: New York, 1996; p 48.
43. Makhmudova, N. K.; Sharipov, Kh. T.; Khodashova, T. S.; Porai-Koshits, M. A.; Parpiev, N. A. Proc. Natl. Acad. Sci. USSR 1985, 280, 1360.
44. Texter, J.; Hastrelter, J. J.; Hall, J. L. J. Phys. Chem. 1983, 87, 4690.
45. Billo, E. J. EXCEL for Chemists; Wiley-VCH: New York, 2001.
46. Rivals, I.; Personnaz, L. Neural Comput. 1999, 11, 863 and references therein.
47. Ohtaki, H.; Radnai, T. Chem. Rev. 1993, 93, 1157.
48. Davy, R. D.; Hall, M. B. Inorg. Chem. 1988, 27, 1417.
49. Lindqvist-Reis, P.; Muòoz-Páez, A.; Díaz-Moreno, S.; Pattanaik, S.; Persson, I.; Sandström, M. Inorg. Chem. 1998, 37, 6675.
50. Beattie, J. K.; Best, S. P. Coord. Chem. Rev. 1997, 166, 3391.
51. Glaser, J. Acta Crystallogr. 1978, A34, S197.
52. Ma, G.; Molla-Abbassi, A.; Kritikos, M.; Ilyukhin, A.; Jalilehvand, F.; Kessler, V.; Skripkin, M.; Sandstrom, M.; Glaser, J.; Naslund, J.; Persson, I. Inorg. Chem. 2001, 40, 6432.
53. Dutton, P. J.; Fyles, T. M.; Suresh, V. V.; Fronczek, F. R.; Gandour, R. D. Can. J. Chem. 1993, 71, 239.