Do metal⋯water hydrogen bonds hold in solution? Insight from Ab initio molecular dynamics simulations

ChemPhysChem

Volumn 12, Issue 9, 2011, Pages 1666-1668

  Vidossich, Pietro ^a   Ortuño, Manuel Á ^a   Ujaque, Gregori ^a   Lledõs, Agustí ^a  

^a UNIVERSITAT AUTÒNOMA DE BARCELONA   (Spain)

Author keywords

ab initio calculations; hydration; hydrogen bonds; molecular dynamics; platinum

Indexed keywords

CALCULATIONS; HYDRATION; MOLECULAR DYNAMICS; NEUTRON DIFFRACTION; PLATINUM; QUANTUM CHEMISTRY; TRANSITION METALS;

AB INITIO CALCULATIONS; AB INITIO MOLECULAR DYNAMICS SIMULATION; HYDRATION PATTERNS; HYDROGEN BONDING INTERACTIONS; NEUTRON DIFFRACTION STUDIES; QUANTUM CHEMICAL CALCULATIONS; REALISTIC MODEL SYSTEM; TRANSITION METAL ATOMS;

HYDROGEN BONDS;

EID: 79958830231     PISSN: 14394235     EISSN: 14397641     Source Type: Journal    
DOI: 10.1002/cphc.201100234     Document Type: Article

References (29)

1. T. Steiner, Angew. Chem. 2002, 114, 50-80
2. Angew. Chem. Int. Ed. 2002, 41, 48-76.
3. G. R. Desiraju, Acc. Chem. Res. 2002, 35, 565-573.
4. M. Besora, A. Lledos, F. Maseras, Chem. Soc. Rev. 2009, 38, 957-966
5. L. Brammer, Dalton Trans. 2003, 3145-3157
6. R. Custelcean, J. E. Jackson, Chem. Rev. 2001, 101, 1963-1980
7. L. M. Epstein, E. S. Shubina, Coord. Chem. Rev. 2002, 231, 165-181.
8. S. Rizzato, J. Berges, S. A. Mason, A. Albinati, J. Kozelka, Angew. Chem. 2010, 122, 7602-7605
9. Angew. Chem. Int. Ed. 2010, 49, 7440-7443.
10. L. R. Falvello, Angew. Chem. 2010, 122, 10243-10245
11. Angew. Chem. Int. Ed. 2010, 49, 10045-10047.
12. R. Ayala, E. S. Marcos, S. Diaz-Moreno, V. A. Sole, A. Munoz-Paez, J. Phys. Chem. B 2001, 105, 7588-7593
13. R. Caminiti, M. Carbone, C. Sadun, J. Mol. Liq. 1998, 75, 149-158
14. B. Hellquist, L. A. Bengtsson, B. Holmberg, B. Hedman, I. Persson, L. I. Elding, Acta Chem. Scand. 1991, 45, 449-455
15. T. S. Hofer, B. R. Randolf, B. M. Rode, I. Persson, Dalton Trans. 2009, 1512-1515
16. T. S. Hofer, B. R. Randolf, S. A. A. Shah, B. M. Rode, I. Persson, Chem. Phys. Lett. 2007, 445, 193-197
17. J. Purans, B. Fourest, C. Cannes, V. Sladkov, F. David, L. Venault, M. Lecomte, J. Phys. Chem. B 2005, 109, 11074-11082.
18. J. Kozelka, J. Berges, R. Attias, J. Fraitag, Angew. Chem. 2000, 112, 204-207
19. Angew. Chem. Int. Ed. 2000, 39, 198-201.
20. A. Pasquarello, I. Petri, P. S. Salmon, O. Parisel, R. Car, E. Toth, D. H. Powell, H. E. Fischer, L. Helm, A. E. Merbach, Science 2001, 291, 856-859.
21. E. C. Beret, J. M. Martinez, R. R. Pappalardo, E. S. Marcos, N. L. Doltsinis, D. Marx, J. Chem. Theory Comput. 2008, 4, 2108-2121.
22. E. C. Beret, R. R. Pappalardo, N. L. Doltsinis, D. Marx, E. S. Marcos, ChemPhysChem 2008, 9, 237-240.
23. L. A. Truflandier, J. Autschbach, J. Am. Chem. Soc. 2010, 132, 3472-3483
24. L. A. Truflandier, K. Sutter, J. Autschbach, Inorg. Chem. 2011, 50, 1723-1732.
25. J. VandeVondele, M. Krack, F. Mohamed, M. Parrinello, T. Chassaing, J. Hutter, Comput. Phys. Commun. 2005, 167, 103-128.
26. A. D. Becke, Phys. Rev. A 1988, 38, 3098-3100
27. C. T. Lee, W. T. Yang, R. G. Parr, Phys. Rev. B 1988, 37, 785-789.
28. S. Grimme, J. Antony, S. Ehrlich, H. Krieg, J. Chem. Phys. 2010, 132, 154104.
29. I. C. Lin, A. P. Seitsonen, M. D. Coutinho-Neto, I. Tavernelli, U. Rothlisberger, J. Phys. Chem. B 2009, 113, 1127-1131.