Acidity and basicity of alkoxides: Attainment of hydration clusters using the AGOA methodology

Journal of Theoretical and Computational Chemistry

Volumn 6, Issue 2, 2007, Pages 399-412

  De Oliveira, Boaz Galdino ^a   De Almeida Vasconcellos, Mario Luiz Araújo ^a  

^a FEDERAL UNIVERSITY OF PARAÍBA   (Brazil)

Author keywords

AGOA; Alkoxides; Clusters; Solvation

Indexed keywords

EID: 84962343757     PISSN: 02196336     EISSN: None     Source Type: Journal    
DOI: 10.1142/S0219633607002915     Document Type: Article

References (56)

1. Tomasi J, Mennuci B, Roberto C, Chem Rev 105:2999, 2005.
2. Allen MP, Tildesley DJ, Computer Simulation of Liquids, Clarendon Press, Oxford, 1987.
3. Born M, Phys. Z 1:45, 1920.
4. Onsager L, J Am Chem Soc 58:1486, 1936.
5. Kirkwood J, J Chem Phys 3:300, 1935.
6. Tomasi J, Menucci B, Cammi R, Gassi M, Theoretical Aspects of Reactivity, Dordrecht, 1997.
7. Tomasi J, Persico M, Chem Rev 94:2027, 1994.
8. Miertus S, Scrocco E, Tomasi J, Chem Phys 55:117, 1981.
9. Klamt A, Schüürmann G, J Chem Soc Perkin Trans 2:799, 1993.
10. Rosas-Garcia VM, Candour RD, J Am Chem Soc 119:7587, 1997.
11. Stefanovich, EV, Boldyrev AI, Truong TN, Simons J, J Phys Chem 102:4205, 1998.
12. Pliego JR, Riveros JM, J Phys Chem A, 105:7241, 2001.
13. Hansen JP, McDonald IR, Theory of Simple Liquids, Academic Press, London, 1986.
14. Klein MJ, The Boltzmann Equation:Theory and Applications, Springer-Verlag, Berlin, 1973.
15. Kiyohara K, Spyriouni T, Gubbins KE, Panagiotopoulos AZ, Mol Phys 89:965, 1996
16. Metropolis N, Rosenbluth AW, Rosenbluth MN, Teller AH, Teller E, J Chem Phys 21:1087, 1953.
17. Metropolis N, Ulam S, J Am Stat Ass 44:335, 1949.
18. Sherwood P, de Vries AH, Guest MF, Schreckenbach G, Catlow CRA, French SA, Sokol AA, Bromley ST, Thiel W, Turner AJ, Billeter S, Terstegen F, Thiel S, Kendrick S, Rogers SC, Casci J, Watson M, King F, Karlsen E, Sjøvoll M, Fahmi A, Schäfer A, Lennartz C, J Mol Struct (Theochem) 632:1-18, 2003.
19. Cramer CJ, Truhlar DG, Chem Rev 99:2161, 1999.
20. Berendsen HJC, Postma JPM, van Gunsteren WF, Intermolecular Forces, Reidel, Dordrecht, 1981.
21. Kalos MH, Whitlock PA, Monte Carlo Methods, John Wiley and Sons, New York, 1986.
22. Monajjemi M, Mollaamin F, Karimkeshteh T, J Mex Chem Soc 49:344, 2005.
23. Hernandes MZ, da Silva JBP, Longo RL, J Braz Chem Soc 13:36, 2002.
24. Scrocco E, Tomasi J, Top Curr Chem 42:95, 1973.
25. Jorgensen WL, Madura JD, Mol Phys 56:1381, 1985.
26. Jorgensen WL, J Chem Phys 71:5034, 1979.
27. Jorgensen WL, Chandrasekhar J, Madura JD, Impey RW, Klein ML, J Chem Phys 79:926, 1983.
28. Mahoney WH, Jorgensen WL, J Chem Phys 112:8910, 2000.
29. Van Mourik T, Price SL, Clary DC, Chem Phys Lett 331:253, 2000.
30. Carney JR., Zwier RS, J Phys Chem A 103:9943, 1999.
31. Oliveira BG, Arajo RCMU, Carvalho AB, Ramos MN, J Mol Struct (Theochem) 802:91, 2006.
32. Smith JG, Synthesis 629, 1984.
33. Franks F, Desnoyers JE, Water Science Reviews, Cambridge University Press, Cambridge, 1985.
34. Franks F, Ives DJG, Q Rev Chem Soc 20:1, 1966.
35. Curtiss LA, Blander M, Chem Rev 88:827, 1988.
36. Carey FA, Organic Chemistry, McGraw-Hill, 2001.
37. Bradley DC, Mehrotra RC, Gaur DP, Metal Alkoxides, Academic Press, London, 1978.
38. Brauman JI, Blair LK, J Am Chem Soc 90:6561, 1968.
39. Costa PRR, Ferreira VF, Esteves PM, Vasconcellos MLAA, Ácidos e Bases em Química Orgânica, Bookman, Porto Alegre, Brazil, 2005.
40. Freitas LCG, J Mol Struct (Theochem) 282:151, 1993.
41. http://portal.isiknowledge.com/, acessed in May, 2006; http://www.scopns.com, accessed in May, 2006.
42. Frisch MJ et al., Gaussian 98W (Revision A.I) Gaussian, Inc., Pittsburgh PA, 2001.
43. Hernandes MZ, http://www.ufpe.br/farmacia/zaldini/agoa/, accessed in September, 2005.
44. Boys SB, Bernardi F, Mol Phys 19:553, 1970.
45. Sayle R, http://www.umass.edu/microbio/rasmol/, accessed in October, 2005.
46. Laaksonen L, J Mol Graph 10:33, 1992.
47. gOpenMol visualization software: www.csc.fi/gopenmol/, accessed in September, 2004.
48. Lee B, Richards FM, J Mol Biol 55:379, 1971.
49. Hermann RB, J Phys Chem 76:2754, 1972.
50. Carbó R, Klobukowski M, Self Consistent Field: Theory and Applications, Elsevier, Amsterdam, 1990.
51. Stryer L, Biochemistry, W. H. Freeman and Company, New York, 1995.
52. Umeyama H, Morokuma K, J Am Chem Soc 99:1316, 1977.
53. Barker JA, Henderson D, Rev Mod Phys 48:587, 1976.
54. Hernandes MZ, Longo RL, J Mol Model 11:61, 2005.
55. Jorgensen WL, Madura JD, Swenson CJ, J Am Chem Soc 106:6638, 1984.
56. Jorgensen WL, Tirado-Rives J, J Am Chem Soc 110:1657, 1988.