DFT-UX3LYP studies on the coordination chemistry of Ni2+. Part 1: Six coordinate [Ni(NH3)n(H2O) 6-n]2+ complexes

Journal of Physical Chemistry A

Volumn 112, Issue 42, 2008, Pages 10657-10666

  Varadwaj, Pradeep R ^a,b   Cukrowski, Ignacy ^a   Marques, Helder M ^c  

^a UNIVERSITY OF PRETORIA   (South Africa)

^b S aha Institute of Nuclear Physics   (India)

^c UNIVERSITY OF THE WITWATERSRAND   (South Africa)

Author keywords

[No Author keywords available]

Indexed keywords

CHARGE DENSITY; CHARGE TRANSFER; COORDINATION REACTIONS; CORRELATION METHODS; DENSITY FUNCTIONAL THEORY; EQUATIONS OF STATE; HYDROGEN; HYDROGEN BONDS; ION EXCHANGE; LIGANDS; METALS; NICKEL; NICKEL ALLOYS; POPULATION STATISTICS; PROBABILITY DENSITY FUNCTION; SPHERES; STABILIZATION; SULFUR COMPOUNDS; SYSTEM STABILITY;

BASIS SETS; BOND ANGLES; BOND CRITICAL POINTS; COORDINATE COMPLEXES; COORDINATION CHEMISTRIES; COORDINATION SPHERES; CRYSTALLOGRAPHIC DATUMS; D ORBITALS; DFT CALCULATIONS; DISSOCIATION ENERGIES; ELECTRON DENSITIES; ENTROPIC EFFECTS; EXPERIMENTAL VALUES; HYDROGEN BONDINGS; LAPLACIAN; LIGAND DONORS; LIGAND SYSTEMS; LINEAR CORRELATIONS; NATURAL POPULATION ANALYSIS; STABILITY CONSTANTS; STABILIZATION ENERGIES; STRONG CORRELATIONS; VALENCE BONDS;

BOND LENGTH;

AMMONIA; LIGAND; NICKEL; WATER;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; HYDROGEN BOND; QUANTUM THEORY; THERMODYNAMICS;

AMMONIA; COMPUTER SIMULATION; HYDROGEN BONDING; LIGANDS; MODELS, CHEMICAL; NICKEL; QUANTUM THEORY; THERMODYNAMICS; WATER;

EID: 55649114134     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp803961s     Document Type: Article

References (68)

1. Cotton, F. A.; Wilkinson, G. Advanced Inorganic Chemistry, 5th ed.; John Wiley & Sons: New York, NY, 1988.
2. Evans, D. J.; Pickett, C. J. Chem. Soc. Rev. 2003, 32, 268.
3. Evans, D. J. Coord. Chem. Rev. 2005, 249, 1582.
4. Kallies, B.; Meier, R. Inorg. Chem. 2001, 40, 3101.
5. Trzaskowski, B.; Les, A.; Adamowicz, L. Int. J. Mol. Sci. 2003, 4, 503.
6. Jarzécki, A. A.; Anbar, A. D.; Spiro, T. G. J. Phys. Chem. A 2004, 108, 2726.
7. Kai, E.; Nishimoto, K. Int. J. Quantum Chem. 1980, 18, 403.
8. Rulíśek, L.; Havlas, Z. J. Chem. Phys. 2000, 112, 149.
9. Rulíśek, L.; Havlas, Z. J. Phys. Chem. A 1999, 103, 1634.
10. El-Nahas, A. M.; Tajima, N.; Hirao, K. Chem. Phys. Lett. 2000, 318, 333.
11. Pavelka, M.; Burda, J. V. Chem. Phys. 2005, 312, 193.
12. Bérces, A.; Nukada, T.; Margl, P.; Ziegler, T. J. Phys. Chem. A 1999, 103, 9693.
13. Lee, S.; Kim, J.; Park, J. K.; Kim, K. S. J. Phys. Chem. 1996, 100, 14329.
14. Díaz, N.; Suárez, D.; Merz, K. M. Chem. Phys. Lett. 2000, 526, 288.
15. Smith, G. D.; Bell, R.; Borodin, O.; Jaffe, R. L. J. Phys. Chem. A 2001, 105, 6506.
16. Pavlov, M.; Siegbahn, P. E. M.; Sandström, M. J. Phys. Chem. A 1998, 102, 219.
17. Hocking, R. K.; Deeth, R. J.; Hambley, T. W. Inorg. Chem. 2007, 46, 8238.
18. Kim, K. S.; Lee, S.; Mhin, B. J.; Cho, S. J.; Kim, J. Chem. Phys. Lett. 1993, 216, 309.
19. Benedetto, A. F.; Squattrito, P. J.; Adam, T.; Montoneri, E. Inorg. Chim. Acta 1997, 260, 207.
20. Rodriguez-Cruz, S. E.; Jockusch, R. A.; Williams, E. R. J. Am. Chem. Soc. 1998, 120, 5842.
21. Nakagawa, I.; Shimanuchi, T. Spectrocihim. Acta 1964, 20, 430.
22. Clark, R. J. H.; Williams, C. S. J. Chem. Soc. A 1966, 1425.
23. Stephens. I'. J.; Devlin. J. E.; Chuhalowski, C. F.; Frisch, M. J. J., Phys. Chem. 1994, 98, 11621.
24. Harvey. J. N. Annu. Rep. Prog. Chem., Section C 2006, 102, 203.
25. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
26. Becke, A. D. Phys. Rev. A 1988, 38, 3098.
27. Perdew, J. P. In Electronic Structure of Solids: Ziesche, P.; Eschrig. H., Eds.; Akademie Verlag: Berlin, 1991; pp 11.
28. Černý, J.; Hobza, P. Phys. Chem. Chem. Phys. 2005, 7, 1624.
29. Xu, X.; Goddard. W. A. Proc. Natl. Acad. Sci. U.S.A. 2004, 101, 2671.
30. Xu, X.; Goddard, W. A. J. Phys. Chem. A 2004, 108, 2305.
31. Xu, X.; Zhang, Q.; Muller, R. P.; Goddard, W. A. J. Chem. Phys. 2005, 122, 014105.
32. Frisch. M. J.; Trucks, G. W.; Schlegel. H. B.; Seuseria, G. K.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi. M.; Scalmani, G.; Rcga, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Hukuda, R.; Hascgawa, J.; Ishida, M.; Nakajima, T.; Honda. Y.; Kituo, O.; Nakai, H.; Kiene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bukkcn, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Strutmann. R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokumu, K.; Voth, G. A.; Salvador. P.; Danncnherg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.: Cui, Q.; Bahoul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challaeombc, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong. M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03, Revision D.01; Gaussian, Inc.: Wallingford, CT. 2004.
33. Dennington, R.; Keith, T.; Millam, J.; Eppinnett, K.; Hovell, W. L.; Gilliland, R. GaussView; 3.09 ed.; Semichem, Inc.: Shawnee Mission, 2003.
34. Levy, J. B. Structural Chem. 1999, 10, 121.
35. Foster, J. P.; Weinhold, F. J. Am. Chem. Soc. 1980, 102, 7211.
36. Reed, A. E.; Weinhold, F. J. Chem. Phys. 1983, 78, 4066.
37. Reed. A. E.: Weinhold, F. J. Chem. Phys. 1985, 83, 1736.
38. Reed. A. R.; Weinstock, R. B.; Weinhold, F., J. Chem. Phys. 1985, 83, 735.
39. Reed, A. E.; Curtiss, L. A.; Weinhold, F. Chem. Rev. 1988, 88, 899.
40. Glendening, E. E.; Reed, A. E.; Carpenter, J. E.; Weinhold, F. NBO (Natural Bond Orbital), v. 3.0, as implemented in GAUSSIAN 03, Gaussian Inc.: Wallingford, CT, 2004.
41. Hehre, W. J.; Radom. L.; Sehleyer, P. v. R. J. A.; Pople, J. A. Ab Initio Molecular Orbital Theory, Wiley; New York. 1986.
42. Weinhold, F.; Landis, C. R. Chem. Educ. Res. Pract. Eur. 2001, 2, 91.
43. Bader, R. F. Atoms in Molecules: A Quantum Theroy: Oxford Science Publications, Clarendon Press: Oxford, 1990.
44. Foresman, J. B.; Frisch, A. Exploring Chemistry with Electronic Structure Methods, 2nd ed.; Gaussian, Inc: Pittsburgh 1996.
45. Scott, A. P.; Radoni, L. J. Phys. Chem. 1996, 100, 16502.
46. Rauhut, G.; Pulay, P. J. Am. Chem. Soc. 1995, 117, 4167.
47. Baker, J.; Jirzecki, A. A.; Pulay, P. J. Phys. Chem. A 1998, 102, 1412.
48. Tantirungrotechai, Y.; Phanasant, K.; Roddecha, S.; Surawatanawong, P.; Sutthikhum, V.; Limtrakul, J. J. Mol. Struct. (THEOCHEM) 2006, 760, 189.
49. Åkesson, R.; Pettrrsson, L. G. M.; Sandström, M.; Wahlgred, U. J. Am. Chem. Soc. 1994, 116,. 8691.
50. Ducommun, Y.; Newman, K. E.; Merbach, A. K. Inorg. Chem. 1980, 19, 3696.
51. Desai, A. G.; Dodgen, H. W.; Hunt, J. P. J. Am. Chem. Soc. 1970, 92, 798.
52. Helm, L.; Merbach, A. K. Chem. Rev. 2005, 105, 1923.
53. Gibbs, G. V.; Tumada, O.; Boisen, M. B.; Hill, F. C. Am. Mineral. 1999, 84, 435.
54. Coppens, P. Acta Crystallogr. 1998, A54, 779.
55. Frenking, G.; Pidun. U. J. Chem. Soc. Dalton Trans. 1997, 1653
56. Erras-Hanauer, H.; Clark, T.; van Eldik, R. Count. Chem. Rev. 2003, 233, 238-239.
57. Fouqueau, A.; Mer, S.; Casida, M. E.; Daku, L. M. L.; Hauser, A.; Mineva, T.; Neese, P. J. Chem. Phys. 2004, 120, 9473.
58. Partridge. H.; Bauschlicher, C. W., J. Phys. Chem. 1992, 96, 8827.
59. Dudev, T.; Cowan, J. A.; Lim, C. J. Am. Chem. Suc. 1999, 121, 7665.
60. Rustad, J. R.; Dixon, D. A.; Rosso, K. M.; Felmy, A. R. J. Am. Chem. Soc: 1999, 121, 3234.
61. Hancock, R. D.; Bartolotti, L. J. Inorg. Chem. 2005, 44, 7175.
62. Martell, A. E.; Smith, R. M.; Motekaites, R. J. NIST Criticially Selected Stability Constants of Metal Complexes: V. 8.0; NIST: Gaithersburg. 2004.
63. Dimmock, P. W.; Warwick, P.; Robbins, R. A. Analyst 1995, 120, 2159.
64. Gersten, G. I.; Foley, H. M. Phys. Rev. 1969, 182, 24.
65. Boese, R.; Niederprum, N.; Blaser, D.; Manliz, A.; Antipin, M. Y.; Mallinson. P. R. J. Phys. Chem. B 1997, 101, 5794.
66. Computational Chemistry Comparison and Benchmark Database (CCCBDB); NIST Standard Reference Database 101, 2006.
67. Clough, S. A.; Beers, Y.; Klein, G. P. J. Chem. Phys. 1973, 59, 2254.
68. Eisenberg, D.; Kauzmann, W. The Structure and Properties of Water; Clarendon Press: Oxford 1969.