Coordination properties of the oxime analogue of glycine to Cu(II)

Journal of Physical Chemistry A

Volumn 109, Issue 25, 2005, Pages 5668-5676

  Georgieva, I ^a   Trendafilova, N ^a   Rodriguez Santiago L ^b   Sodupe, M ^b  

^a INSTITUTE OF GENERAL AND INORGANIC CHEMISTRY   (Bulgaria)

^b UNIVERSITAT AUTÒNOMA DE BARCELONA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

ELETRON DISTRIBUTION; GLYCINE; GLYOXILIC ACID OXIME (GAO); SPIN DELOCALIZATION;

AMINO ACIDS; CARBOXYLIC ACIDS; COPPER; GROUND STATE; HYDROGEN BONDS; MONOMERS; PROBABILITY DENSITY FUNCTION;

ORGANOMETALLICS;

ANION; CARBOXYLIC ACID; COPPER; DIVALENT CATION; GLYCINE; OXIME; OXYGEN; PROTON;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; ELECTRON; ISOMERISM; THERMODYNAMICS;

ANIONS; CARBOXYLIC ACIDS; CATIONS, DIVALENT; COPPER; ELECTRONS; GLYCINE; ISOMERISM; MODELS, MOLECULAR; OXIMES; OXYGEN; PROTONS; THERMODYNAMICS;

EID: 22744459025     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp050626h     Document Type: Article

References (62)

1. Onindo, Ch. O.; Sliva, T. Yu.; Kowalik-Jankowska, T.; Fritsky, I. O.; Buglyo, P.; Pettit, L. D.; Kozlowski, H.; Kiss, T. J. Chem. Soc., Dalton Trans. 1995, 3911.
2. Sliva, T. Yu.; Kowalik-Jankowska, T.; Amirkhanov, V. M.; Glowiak, T.; Onindo, Ch. O.; Fritsky, I. O.; Kozlowski, H. J. Inorg. Biochem. 1997, 65, 287.
3. Silva, T. Yu.; Dobosz, A.; Jerzykiewicz, L.; Karaczyn, A.; Moreeuw, A. M.; Swiatek-Kozlowska, J.; Glowiak, T.; Kozlowski, H. J. Chem. Soc., Dalton Trans. 1998, 1863.
4. Mokhir, A. A.; Gumienna-Kontecka, E.; Swiatek-Kozlowska, J.; Petkova, E. ; Fritsky, I. O.; Jerzykiewiez, L.; Kapshuk, A.; Silva, T. Yu. Inorg. Chim. Acta 2002, 329, 113.
5. Skopenko, V. V.; Lampeka, R. D.; Silva, T. Yu.; Sakhov, D. I. Ukr. Khim. Zh. (Russ. Ed.) 1990, 56 (7), 675.
6. Sliva, T. Yu.; Lampeka, R. D.; Usakbergenova, Z. D.; Amirkhanov, V. M.; Jumabaev, A. J. Ukr. Khim. Zh. (Russ. Ed.) 1991, 57 (9), 904.
7. Trendafilova, N.; Bauer, G.; Georgieva, I.; Dodoff, N. Spectrochim. Acta A 1999, 55, 2849.
8. Simonov, Yu. A.; Sliva, T. Yu.; Mazus, M. D.; Dvorkin, A. A.; Lampeka, R. D. Zh. Neorg. Khim. (Russ. Ed.) 1989, 34 (4), 873.
9. Lampeka, R. D.; Dudarenko, N. M.; Skopenko, V. V. Acta Crystallogr. C50 1994, 706.
10. Dvorkin, A. A.; Simonov, Yu. A.; Sliva, T. Yu.; Lampeka, R. D.; Mazus, M. D.; Skopenko, V. V.; Malinovskii, T. I. Zh. Neorg. Khim. (Russ. Ed.) 1989, 34 (10), 2582.
11. Skopenko, V. V.; Sliva, T. Yu.; Simonov, Yu. A.; Dvorkin, A. A.; Mazus, M. D.; Lampeka, R. D.; Malinovskii, T. I. Zh. Neorg. Khim. (Russ. Ed.) 1990, 35 (7), 1743.
12. Lampeka, R. D.; Skopenko, V. V.; Sliva, T. Y.; Khenning, K. Ukr. Khim. Zh. (Russ. Ed.) 1988, 54, 675.
13. Apblett, A. W.; Georgieva, G. D.; Mague, J. T. Inorg. Chem. 1997, 36, 2656.
14. Keeney, M. E.; Osseo-Asare, K.; Wood, K. A. Coord. Chem. Rev. 1984, 59, 141 and references therein.
15. Apblett, A. W.; Lei, J.; Georgieva, G. D. In Better Ceramics Through Chemistry V.; Mater. Res. Soc. Symp. Proc., Vol. 271; Hampden-Smith, M. J., Klemperer, W. G., Brinker, C. J., Eds.; Materials Research Society; Pittsburgh, PA, 1992; pp 77-82.
16. (b) Apblett, A. W.; Georgieva, G. D. Phosphorus, Sulfur Silicon Relat. Elem. 1994, 93.
17. Kukushkin, V. Yu.; Tudela, D.; Pombiero, A. J. L. Coord. Chem. Rev. 1996, 156, 333.
18. Ruiz, R.; Sanz, J.; Cervera, B.; Lloret, F.; Julve, M.; Bois, C.; Faus, J.; Munoz, M. C. J. Chem. Soc., Dalton Trans. 1993, 1623.
19. Mansuy, D.; Battioni, P.; Battioni, J.-P. Eur. J. Biochem. 1989, 184, 267.
20. (b) Meunier, B. Chem. Rev. 1992, 92, 1411.
21. (c) Custot, J.; Boucher, J.-L.; Vadov, S.; Guedes, C.; Dijols, S.; Delaforge, M.; Mansuy, D. J. Biol. Inorg. Chem. 1995, 1, 73.
22. Georgieva, I.; Binev, D.; Trendafilova, N.; Bauer, G. Chem. Phys. 2003, 286, 205.
23. Trendafilova, N.; Bauer, G.; Georgieva, I.; Delchev, V. J. Mol. Struct. 2002, 604, 211.
24. Georgieva, I.; Trendafilova, N.; Binev, D. Vib. Spectrosc. 2003, 31, 143.
25. Hoyau, S.; Ohanessian, G. Chem. Eur. J. 1998, 4, 1561.
26. Marino, T.; Russo, N.; Toscano N. J. Inorg. Biochem. 2000, 79, 179.
27. Pulkkinen, S.; Noguera, M.; Rodríguez-Santiago, L.; Sodupe, M.; Bertrán, J. Chem. Eur. J. 2000, 6, 4393.
28. Strittmatter, E. F.; Lemoff, A. S.; Williams, E. R. J. Phys. Chem. A 2000, 104, 9793.
29. Hoyau, S.; Pélicier, J.-P.; Rogalewicz, F.; Hoppilliard, Y.; Ohanessian, G. Eur. J. Mass Spectrom. 2001, 7, 303.
30. Moision, R. M.; Armentrout, P. B. J. Phys. Chem. A 2002, 106, 10350.
31. Wong, C. H. S.; Siu, F. M.; Ma, N. L.; Tsang, C. W. J. Mol. Struct. (THEOCHEM) 2002, 585, 9.
32. Hoyau, S.; Ohanessian, G. J. Am. Chem. Soc. 1997, 119, 2016.
33. Bruin, T. J. M.; Marcelis, A. T. M.; Zuilhof, H.; Sudhölter, E. J. R. Phys. Chem. Chem. Phys. 1999, 1, 4157.
34. Bertran, J.; Rodriguez-Santiago, L.; Sodupe, M. J. Phys. Chem. B 1999, 103, 2310.
35. Hoppilliard, Y.; Ohanessian, G.; Bourcier, S. J. Phys. Chem. A 2004, in press.
36. Rogalewicz, F.; Ohanessian, G.; Gresh, N. J. Comput. Chem. 2000, 21, 963.
37. Rodriguez-Santiago, L.; Sodupe, M.; Tortajada, J. J. Phys. Chem. A 2001, 105, 5340.
38. (b) Constantino, E.; Rodríguez-Santiago, L.; Sodupe, M.; Tortajada, J. J. Phys. Chem. A 2005, 109, 224.
39. Shoeib, T.; Siu, K. W. M.; Hopkinson, A. C. J. Phys. Chem. A 2002, 106, 6121.
40. Ai, H.; Bu, Y.; Han, K. J. Chem. Phys. 2003, 118, 10973.
41. Lemoff, A. S.; Bush, M. F.; Williams, E. R. J. Am. Chem. Soc. 2003, 125, 13576.
42. Rogalewicz, F.; Hoppilliard, Y.; Ohanessian, G. Int. J. Mass Spectrom. 2003, 227, 439.
43. Poater, J.; Sola, M.; Rimola, A.; Rodriguez-Santiago, L.; Sodupe, M. J. Phys. Chem. A 2004, 108, 6072.
44. Sodupe, M.; Bertran, J.; Rodriguez-Santiago, L.; Baerends, E. J. J. Phys. Chem. A 1999, 103, 166.
45. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
46. Becke, A. D. Phys. Rev. A 1988, 38, 3098.
47. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
48. Becke, A. D. J. Chem. Phys. 1993, 98, 1372.
49. Raghavachari, K.; Trucks, G. W.; Pople, J. A.; Head-Gordon, M. Chem. Phys. Lett. 1989, 57, 479.
50. Watchers, A. J. H. J. Chem. Phys. 1970, 52, 1033.
51. Hay, P. J. J. Chem. Phys. 1977, 66, 4377.
52. Raghavachari, K.; Trucks, G. W. J. Chem. Phys. 1989, 91, 1062.
53. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Baboul, A. G.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, L; Gomperts, R. ; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, Revision A.9; Gaussian, Inc.: Pittsburgh, PA, 1998.
54. MOLPRO is a package of ab initio programs written by H. J. Werner and P. J. Knowles, with contributions from Almlöf, J.; Amos, R. D.; Berning, A.; Cooper, D. L.; Deegan, M. J. O.; Dobbyn, A. J.; Eckert, F.; Elbert, S. T.; Hampel, C.; Lindh, R.; Lloyd, W.; Meyer, W.; Nicklass, A.; Peterson, K.; Pitzer, R.; Stone, A. J.; Taylor, P. R.; Mura, M. E.; Pulay, P.; Schütz, M.; Stoll, H.; Thorsteinsson, T. The RCCSD program is described in the following: Knowles, P. J.; Hampel, C.; Werner, H.-J. J. Chem. Phys. 1993, 99, 5219.
55. Reed, A. E.; Curtiss, L. A.; Weinhold, F. Chem. Rev. 1988, 88, 899.
56. Lamsabhi, A. M.; Alcamí, M. T. Mo, O.; Yánez, M.; Tortajada, J. ChemPhysChem 2004, 5, 1871.
57. Noguera, M.; Bertran, J.; Sodupe, M. J. Phys. Chem. A 2004, 108, 333.
58. 2-O,O(1) are 2.0 and 4.6, respectively.
59. •+ (5.26 kcal/mol).
60. The experimental value lies between the B3LYP and BHLYP ones (20.3 eV). NIST, http://www.nist.gov.
61. Arnet, E. M. Acc. Chem. Res. 1973, 6, 404.
62. Aue, D. H.; Webb, H. M.; Bowers, M. T. J. Am. Chem. Soc. 1976, 21, 318.