Interaction of glycine with isolated hydroxyl groups at the silica surface: First principles B3LYP periodic simulation

Langmuir

Volumn 22, Issue 15, 2006, Pages 6593-6604

  Rimola, Albert ^a   Sodupe, Mariona ^a   Tosoni, Sergio ^b   Civalleri, Bartolomeo ^b   Ugliengo, Piero ^b  

^a UNIVERSITAT AUTÒNOMA DE BARCELONA   (Spain)

^b UNIVERSITY OF TURIN   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; HYDROGEN BONDS; HYDROXYLATION; LIGHT POLARIZATION; OPTIMIZATION;

HYDROXYLATED SILICA SURFACE; PERIODIC SIMULATIONS; SURFACE SILANOLS; ZWITTERIONIC STRUCTURES;

SILICA;

GLYCINE; HYDROXIDE; HYDROXIDE ION; SILICON DIOXIDE;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; PERIODICITY; QUANTUM THEORY; SURFACE PROPERTY; VIBRATION;

COMPUTER SIMULATION; GLYCINE; HYDROXIDES; MODELS, CHEMICAL; PERIODICITY; QUANTUM THEORY; SILICON DIOXIDE; SURFACE PROPERTIES; VIBRATION;

EID: 33746602168     PISSN: 07437463     EISSN: None     Source Type: Journal    
DOI: 10.1021/la0610203     Document Type: Article

References (53)

1. Bernal, J. D. The Physical Basis of Life; Routledge and Kegan Paul: London, 1951.
2. Rao, M.; Odom, D. G.; Oro', J. J. Mol. Evol. 1980, 15, 317.
3. Orgel, L. E. Origins Life Evol. Biosphere 1998, 28, 227.
4. Smith, J. V. Proc. Natl. Acad. Sci. U.S.A. 1998, 95, 3370.
5. Parson, I.; Lee, M. R.; Smith, J. V. Proc. Natl. Acad. Sci. U.S.A. 1998, 95, 15173.
6. Basiuk, V. A.; Gromovoy, T. Y.; Golovaty, V. G.; Glukhoy, A. M. Origins Life Evol. Biosphere 1990-1991, 20, 483.
7. Basiuk, V. A. Adsorption of Biomolecules at Silica. In Encyclopedia of Surface and Colloid Science; Hubbard, A., Ed.; Marcel Dekker: New York, 2002; p 277.
8. Basiuk, V. A.; Sainz-Rojas, J. Adv. Space Res. 2001, 27, 225.
9. Bujdak, J.; Rode, B. M. J. Mol. Evol. 1997, 45, 457.
10. Bujdak, J.; Rode, B. M. React. Kinet. Catal. Lett. 1997, 62, 281.
11. Aquino, A. J. A.; Tunega, D.; Gerzabek, M. H.; Lischka, H. J. Phys. Chem. B 2004, 108, 10120.
12. Rimola, A.; Tosoni, S.; Sodupe, M.; Ugliengo, P. Chem. Phys. Lett. 2005, 408, 295.
13. Rimola, A.; Tosoni, S.; Sodupe, M.; Ugliengo, P. ChemPhysChem 2006, 7, 157.
14. Gray, J. J. Curr. Opin. Struct. Biol. 2004, 14, 110.
15. Long, J. R.; Shaw, W. J.; Stayton, P. S.; Drobny, G. P. Biochemstry 2001, 40, 15451.
16. Tarasevich, Y. I.; Monakhova, L. I. Colloid J. 2002, 64, 482.
17. Giacomelli, C. E.; Brerner, M. G. E. G.; Norde, W. J. Colloid Interface Sci. 1999, 220, 13.
18. Latour Jr, R. A.; Hench, L. L. Biomaterials 2002, 23, 4633.
19. Raut, V. P.; Agashe, M. A.; Stuart, S. J.; Latour, R. A. Langmuir 2005, 21, 1629.
20. Raffaini, G.; Ganazzoli, F. Langmuir 2004, 20, 3371.
21. Gambino, G. L.; Lombardo, G. M.; Grassi, A.; Marietta, G. J. Phys. Chem. B 2004, 108, 2600.
22. Gambino, G. L.; Grassi, A.; Marietta, G. J. Phys. Chem. B 2006, 110, 4836.
23. Carravetta, V.; Monti, S. J. Phys. Chem. B 2006, 110, 6160.
24. Groenewegen, J. A.; Sachtler, W. M. H. J. Catal. 1974, 33, 176.
25. Zhuravlev, L. T. Langmuir 1997, 3, 3316.
26. Knozinger, H. In The Hydrogen Bond; Schuster, P., Zundel, G., Sandorfy, C., Eds.; North-Holland: Amsterdam, 1976; Vol. 3, p 1263.
27. Lomenech, C.; Bery, G.; Costa, D.; Stievano, L.; Lambert, J. F. ChemPhysChem 2005, 6, 1061.
28. Civalleri, B.; Casassa, S.; Garrone, E.; Pisani, C.; Ugliengo, P. J. Phys. Chem. B 1999, 103, 2165.
29. Civalleri, B.; Ugliengo, P. J. Phys. Chem. B 2000, 104, 9491.
30. Saunders: V. R.; Dovesi, R.; Roetti, C.; Orlando, R.; Zicovich-Wilson, C. M.; Harrison, N. M.; Doll, K.; Civalleri, B.; Bush, I. J.; D'Arco, P.; Llunell, M. CRYSTAL2003 User's Manual; http://www.crystal.unito.it; University of Torino: Torino, Italy, 2003.
31. Dovesi, R.; Civalleri, B.; Orlando, R.; Roetti, C.; Saunders: V. R. Rev. Comput. Chem. 2005, 21, 1.
32. Ugliengo, P. http://www.moldraw.unito.it; MOLDRAW: A Molecular Graphics Program to Display and Manipulate Molecular Structures', H1 (32-bit) ed.; Torino, Italy, 2005.
33. http://www.crystal.unito.it/Basis_Sets/Ptable.html. CRYSTAL Basis Set Library; Torino, Italy, 2005.
34. Ugliengo, P.; Pascale, F.; Mérawa, M.; Labéguerie, P.; Tosoni, S.; Dovesi, R. J. Phys. Chem. B 2004, 108, 13632.
35. Tosoni, S.; Pascale, F.; Ugliengo, P.; Orlando, R.; Saunders: V. R.; Dovesi, R. Mol. Phys. 2005, 103, 2549.
36. Bucko, T.; Hafner, J.; Benco, L. J. Phys. Chem. B 2005, 109, 7345.
37. Walsh, T. Phys. Chem. Chem. Phys. 2005, 7, 443.
38. Wu, X.; Vargas, M. C.; Nayak, S.; Lotrich, V.; Scoles, G. J. Chem. Phys. 2001. 115, 8748.
39. Xu, X.; Goddard, W., III. Proc. Natl. Acad. Sci. U.S.A. 2004, 101, 2673.
40. Johnson, E. R.; DiLabio, G. A. Chem. Phys. Lett. 2006, 419, 333.
41. Monkhorst, H. J.; Pack, J. D. Phys. Rev. B 1976, 8, 5188.
42. Doll, K. Comput. Phys. Commun. 2001, 137, 74.
43. Doll, K.; Saunders: V. R.; Harrison, N. M. Int. J. Quantum Chem. 2001, 82, 1.
44. Schlegel, H. B. J. Comput. Chem. 1982, 3, 214.
45. Civalleri, B.; D'Arco, P.;Orlando, R.; Saunders: V. R.; Dovesi, R. Chem. Phys. Lett. 2001, 348, 131.
46. Pascale, F.; Zicovich-Wilson, C. M.; Gejo, F. L.; Civalleri, B.; Orlando, R.; Dovesi, R. J. Comput. Chem. 2004, 25, 888.
47. Zicovich-Wilson, C. M.; Dovesi, R.; Orlando, R. To be submitted for publication.
48. Stepanian, S. G.; Reva, I. D.; Radchenko, E. D.; Rosado, M. T. S.; Duarte, M. L. T. S.; Fausto, R.; Adamowicz, L. J. Phys. Chem. A 1998, 102, 1041.
49. Meng, M.; Stievano, L.; Lambert, J. F. Langmuir 2004, 20, 914.
50. Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553.
51. Barone, V.; Adamo, C.; Lelj, F. J. Chem. Phys. 1995, 102, 364.
52. Young, R. P. Can. J. Chem. 1969, 47, 2237.
53. AbuHaija,M.;Guimond, S.; Uhl, A.; Kuhlenbeck, H.; Freund, H.-J. Surf. Sci. 2006, 600, 1040.