A promiscuous dicopper(II) system promoting the hydrolysis of bis(2,4-dinitrophenyl)phosphate: Gaining mechanistic insight by means of structural and spectroscopic DFT studies

International Journal of Quantum Chemistry

Volumn 110, Issue 7, 2010, Pages 1432-1442

  Rey, Nicolás A ^a   Neves, Ademir ^a   De Almeida, Wagner B ^b   Dos Santos, Hélio F ^c   Costa, Luiz Antônio S ^d  

^a FEDERAL UNIVERSITY OF SANTA CATARINA   (Brazil)

^b FEDERAL UNIVERSITY OF MINAS GERAIS   (Brazil)

^c FEDERAL UNIVERSITY OF JUIZ DE FORA   (Brazil)

^d Escola Preparatoria de Cadetes do Ar EPCAR   (Brazil)

Author keywords

BDNPP substrate; Density functional theory; Dicopper hydroxo bridged complex; Hydrolysis mechanism; Spectroscopic study

Indexed keywords

ACTIVE SITE; CATALYTIC SITES; CATECHOL OXIDASE; COPPER ATOMS; COPPER SYSTEMS; DFT METHOD; DFT STUDY; DICOPPER; DICOPPER HYDROXO-BRIDGED COMPLEX; DINITROPHENYL; DINUCLEAR; DINUCLEAR COPPER; INTERMEDIATE SPECIE; INTRAMOLECULAR NUCLEOPHILIC ATTACK; MODEL COMPLEXES; MONODENTATES; NEW MECHANISMS; OXIDOREDUCTASES; PLANT ENZYMES; SPECTROSCOPIC STUDIES; SUBSTRATE DENSITY; X RAY DATA;

COMPLEXATION; COORDINATION REACTIONS; COPPER; DENSITY FUNCTIONAL THEORY; ENZYMES; HYDROLYSIS; KINETIC ENERGY; OXYGEN; PHENOLS; SPECTROSCOPIC ANALYSIS; STRUCTURAL ANALYSIS;

COPPER COMPOUNDS;

EID: 77950688305     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.22334     Document Type: Article

References (28)

1. Than, R.; Feldmann, A. A.; Krebs, B. Coord Chem Rev 1999, 182, 211.
2. Mitiæ, N.; Smith, S. J.; Neves, A.; Guddat, L. W.; Gahan, L. R.; Schenk, G. Chem Rev 2006, 106, 3338.
3. Koval, I. A.; Gamez, P.; Belle, C.; Selmeczi, K.; Reedijk, J. Chem Soc Rev 2006, 35, 814.
4. Rey, N. A.; Neves, A.; Bortoluzzi, A. J.; Pich, C. T.; Terenzi, H. Inorg Chem 2007, 46, 348.
5. Kazlauskas, R. J. Curr Opin Chem Biol 2005, 9, 195.
6. Koch, W.; Holthausen, M. C. A Chemist's Guide to Density Functional Theory; Wiley-VCH Verlag GmbH: Weinheim, Germany, 2001; p 127.
7. Siegbahn, P. E. M.; Blomberg, M. R. A. Chem Rev 2000, 100, 421.
8. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; 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.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, 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.; Baboul, 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.; Challacombe, 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.
9. Hehre, W. J.; Stewart, R. F.; Pople, J. A. J Chem Phys 1969, 51, 2657.
10. Wachters, A. J. H. J Chem Phys 1970, 52, 1033.
11. Hay, P. J.; Wadt, W. R. J Chem Phys 1985, 82, 299.
12. Becke, A. D. J Chem Phys 1993, 98, 5648.
13. Lee, C.; Yang, W.; Parr, R. G. Phys Rev B 1988, 37, 785.
14. Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. G.; Fiolhais, C. Phys Rev B 1992, 46, 6671.
15. Hobza, P.; Šponer, S. Chem Rev 1999, 99, 3247.
16. Addison, A. W.; Rao, T. N.; Reedijk, J.; van Rijn, J.; Verschoor, G. C. J Chem Soc Dalton Trans 1984, 1349.
17. Sträter, N.; Lipscomb, W. N.; Klabunde, T.; Krebs, B. Angew Chem Int Ed Engl 1996, 35, 2024.
18. Karlin, K. D.; Hayes, J. C.; Gultneh, Y.; Cruse, R. W.; McKown, J. W.; Hutchinson, J. P.; Zubieta, J. J AmChem Soc 1984, 106, 2121.
19. Klabunde, T.; Sträter, N.; Fröhlich, R.; Witzel, H.; Krebs, B. J Mol Biol 1996, 259, 737.
20. Lindqvist, Y.; Johansson, E.; Kaija, H.; Vihko, P.; Schneider, G. J Mol Biol 1999, 291, 135.
21. Smoukov, S. K.; Quaroni, L.; Wang, X.; Doan, P. E.; Hoffman, B. M.; Que, L., Jr. J Am Chem Soc 2002, 124, 2595.
22. Lanznaster, M.; Neves, A.; Bortoluzzi, A. J.; Aires, V. V. E.; Szpoganicz, B.; Terenzi, H.; Severino, P. C.; Fuller, J. M.; Drew, S. C.; Gahan, L. R.; Hanson, G. R. Riley, M. J.; Schenk, G. J Biol Inorg Chem 2005, 10, 319.
23. Ferreira, D. E. C.; De Almeida, W. B.; Neves, A.; Rocha, W. R. Phys Chem Chem Phys 2008, 10, 1.
24. Berg, J. M.; Tymoczko, J. L.; Stryer, L. Biochemistry; WH Freeman and Company: New York, 2002; p 227.
25. Aubert, S. D.; Li, Y.; Raushel, F. M. Biochemistry 2004, 43, 5707.
26. Jackson, C.; Kim, H.-K.; Carr, P. D.; Liu, J.-W.; Ollis, D. L. Biochim Biophys Acta 2005, 1752, 56.
27. Knöfel, T.; Sträter, N. J Mol Biol 2001, 309, 239.
28. Smoukov, S. K.; Quaroni, L.; Wang, X.; Doan, P. E.; Hoffman, B. M.; Que, L., Jr. J Am Chem Soc 2002, 124, 2595.