Characterization of supramolecular poly phenol-chromium(III) clusters by molecular dynamics simulations

Journal of Physical Chemistry B

Volumn 110, Issue 26, 2006, Pages 13227-13234

  Bronco, Simona ^a   Cappelli, Chiara ^a   Monti, Susanna ^b  

^a AREA DELLA RICERCA   (Italy)

^b UNIVERSITY OF PISA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC PHYSICS; CHEMICAL BONDS; COMPUTER SIMULATION; MOLECULAR DYNAMICS; PHENOLS; SUPRAMOLECULAR CHEMISTRY;

MOLECULAR DYNAMICS SIMULATIONS; POLY PHENOL-CHROMIUM(III) CLUSTERS; POLYPHENOL; SUPRAMOLECULAR ARCHITECTURES;

CHROMIUM COMPOUNDS;

CHROMIUM; FLAVONOID; PHENOL DERIVATIVE; POLYPHENOLS;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; HYDROGEN BOND;

CHROMIUM; FLAVONOIDS; HYDROGEN BONDING; MODELS, MOLECULAR; MOLECULAR STRUCTURE; PHENOLS;

EID: 33746379272     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp061776a     Document Type: Article

References (30)

1. Cappelli, C.; Bronco, S.; Monti, S. Chirality 2005, 17, 577-589.
2. McDonald, M.; Mila, I.; Scalbert, A. J. Agric. Food Chem. 1996, 44, 599-606.
3. Covington, A. D. Chem. Soc. Rev. 1997, 26, 111-126.
4. Bronco, S.; Cappelli, C.; Monti, S. J. Phys. Chem. B 2004, 108, 10101-10112.
5. Monti, S.; Bronco, S.; Cappelli, C. J. Phys. Chem. B 2005, 109, 11389-11398.
6. Blenzen, A.; Foglia, F.; Furet, E.; Helm, L.; Merbach, A. E.; Weber, J. J. Am. Chem. Soc. 1996, 118, 12777-12787.
7. Pappalardo, R. R.; Martínez, J. M.; Marcos, E. S. J. Phys. Chem. B 1996, 100, 11748-11754.
8. Kritayakornupong, C.; Yagüe, J. I.; Rode, B. M. J. Phys. Chem. A 2002, 106, 10584-10589.
9. Imer, S.; Varnali, T. Appl. Organomet. Chem. 2000, 14, 660-669.
10. Grubišić, S.; Gruden, M.; Niketić, S. R.; Sakagami-Yoshida, N.; Kaizaki, S. J. Mol. Struct. 2002, 609, 1-9.
11. Grubišić, S.; Gruden-Pavloviæ, M.; Niketić, S. R.; Sakagami-Yoshida, N.; Kaizaki, S. Transition Met. Chem. 2003, 28, 37-42.
12. Case, D. A.; et al. AMBER 8; University of California: San Francisco, CA, 2002.
13. Sabolović, J.; Mrak, Z.; Kośtrun, S.; Janeković, A. Inorg. Chem. 2004, 43, 8479-8489.
14. Bol, W.; Weizen, T. Chem. Phys. Lett. 1977, 49, 189-192.
15. Frisch, M. J.; et al. Gaussian 03, revision A.1; Gaussian, Inc.: Pittsburgh, PA, 2003.
16. Jorgensen, W. L. J. Am. Chem. Soc. 1981, 103, 335-350.
17. Ryckaert, J. P.; Ciccotti, G.; Berendsen, H. J. C. J. Comput. Phys. 1977, 23, 327-341.
18. Berendsen, H. J. C.; Postma, J. P. M.; vanGunsteren, W. F.; DiNola, A.; Haak, J. R. J. Chem. Phys. 1984, 81, 3684-3690.
19. Ohtaki, H.; Radnai, T. Chem. Rev. 1993, 93, 1157-1204.
20. Lindqvist-Reis, P.; noz Páez, A. M.; Diáz-Moreno, S.; Pattanailk, S.; Persson, I.; Sandström, M. Inorg. Chem. 1998, 37, 6675-6683.
21. Sakane, H.; noz Páez, A. M.; Diáz-Moreno, S.; Martínez, J. M.; Pappalardo, R. R.; Marcos, E. S. J. Am. Chem. Soc. 1998, 120, 10397-10401.
22. Fions, F.; Persico, M.; Tani, A.; Tomasi; J. Chem. Phys. 1995, 195, 207-216.
23. Martínez, J. M.; Hernández-Cobos, J.; Saint-Martin, H.; Pappalardo, R. R.; Marcos, E. S. J. Chem. Phys. 2000, 112, 2339-2347.
24. Bergstrom, P. A.; Lindgren, J.; Read, M.; Sandstrom, M. J. Phys. Chem. 1991, 95, 7650-7655.
25. Cusanelli, A.; Frey, U.; Richens, D. T.; Merbach, A. E. J. Am. Chem. Soc. 1996, 118, 5265-5271.
26. Helm, L.; Merbach, A. E. Coord. Chem. Rev. 1999, 187, 151-181.
27. Rossi, M.; Meyer, R.;-Constantinou, P.; Caruso, F.; Castelbuono, D.; O'Brien, M.; Narasimhan, V. J. Nat. Prod. 2001, 64, 26-31.
28. Fresen, M.; Pommier, Y.; Leteurtre, F.; Hiroguchi, S.; Jung, J.; Kohn, K. W. Biochem. Pharmacol. 1994, 48, 595-608.
29. Hider, R. C.; Liu, E. D.; Khodr, H. H. Methods Enzymol. 2001, 335, 190-203.
30. Poncet-Legrand, C.; Cartalade, D.; Putaux, J.-L.; Cheynier, V.; Vernhet, A. Langmuir 2003, 19, 10563-10572.