The acidity of analogous ammonium cations: A description of the solvent effect through the attainment of hydration clusters using the AGOA methodology

Journal of Molecular Structure: THEOCHEM

Volumn 860, Issue 1-3, 2008, Pages 13-17

  Vasconcellos, M L A A ^a   Oliveira, B G ^a   Leite, L F C C ^b  

^a FEDERAL UNIVERSITY OF PARAÍBA   (Brazil)

^b CATHOLIC UNIVERSITY OF PERNAMBUCO   (Brazil)

Author keywords

AGOA; Analogous ammonium cations; Hydration clusters; Solvation

Indexed keywords

EID: 84962425281     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2008.03.023     Document Type: Article

References (42)

1. Allen M.P., and Tildesley D.J. Computer Simulation of Liquids (1987), Clarendon Press, Oxford
2. Cramer C.J. Essentials of Computational Chemistry: Theories and Models. second ed. (2004), Wiley, Chichester, U.K.
3. Levy R.M., and Gallicchio E. Annu. Rev. Phys. Chem. 49 (1998) 531
4. Rocha W.R., Coutinho K., Almeida W.B., and Canuto S. Chem. Phys. Lett. 335 (2001) 127
5. Pullman A. In: Pullman B., and Parr R. (Eds). The New Progress of Quantum Chemistry (1976), Reidel, Amsterdam
6. Sukhanov O.S., Shishkin O.V., Gorb L., Podolyan Y., and Leszczynski J. J. Phys. Chem. B 107 (2003) 2846
7. Tiwari A.K., and Sathyamurthy N. J. Phys. Chem. 110 (2006) 5960
8. van Duijnen P.Th., and De Vries A.H. Int. J. Quantum Chem. 60 (1996) 1111
9. Schulz F., and Hartke B. Theor. Chem. Acc. 114 (2005) 357
10. Born M. Phys. Z 1 (1920) 45
11. Onsager L. J. Am. Chem. Soc. 58 (1936) 1486
12. Kirkwood J. J. Chem. Phys. 3 (1935) 300
13. Tomasi J., and Persico M. Chem. Rev. 94 (1994) 2027
14. Miertus S., Scrocco E., and Tomasi J. Chem. Phys. 55 (1981) 117
15. Miertus S., and Tomasi J. Chem. Phys. 65 (1982) 239
16. Giesen D.J., Hawkins G.D., Liotard D.A., Cramer C.J., and Truhlar D.G. Theor. Chem. Acc. 98 (1997) 85
17. Klamt A., and Schüürmann G. J. Chem. Soc. Perkin Trans. 2 (1993) 799
18. Hernandes M.Z., da Silva J.B.P., and Longo R.L. J. Braz. Chem. Soc. 13 (2002) 36
19. Luque F.J., Illas F., and Orozco M. J. Comp. Chem. 11 (2004) 416
20. Hernández B., Orozco M., and Luque F.J. J. Comput. Aided Mol. Des. 11 (1997) 153
21. Gadre S.R., and Pundlik S.S. J. Phys. Chem. B 101 (1997) 3298
22. Jorgensen W.L., and Madura J.D. Mol. Phys. 56 (1985) 1381
23. Hernandes M.Z., and Longo R.L. J. Mol. Model. 11 (2005) 61
24. Oliveira B.G., Araújo R.C.M.U., Carvalho A.B., Ramos M.N., Hernandes M.Z., and Cavalcante K.R. J. Mol. Struct. (THEOCHEM) 802 (2006) 91
25. Costa P.R.R., Ferreira V.F., Esteves P.M., and Vasconcellos M.L.A.A. Ácidos e Bases em Química Orgânica (2005), Bookman, Porto Alegre, Brazil
26. Zielińska J., Makowski M., Maj K., Liwo A., and Chmurzyński L. Anal. Chim. Acta 401 (1999) 317
27. Munson M.S.B. J. Am. Chem. Soc. 87 (1965) 2332
28. Bohme D.K., Lee-Ruff E., and Young L.B. J. Am. Chem. Soc. 94 (1972) 5153
29. Hartmann H., Lebert K.H., and Wanczek K.P. Ion cyclotron resonance spectrometry. Fortschr. Chem. Forsch. 43 (1973) 57-115
30. Reichardt C. Solvents and Solvent Effects in Organic Chemistry. third ed. (2003), Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim
31. Oliveira B.G., and Vasconcellos M.L.A.A. J. Theo. Comp. Chem. 6 (2007) 399
32. Kohn W., and Sham L.J. Phys. Rev. A 140 (1965) 1133
33. Becke A.D. J. Chem. Phys. 107 (1997) 8554
34. Becke A.D. J. Chem. Phys. 98 (1993) 5648
35. Lee C., Yang W., and Parr R.G. Phys. Rev. B. 37 (1998) 785
36. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery Jr., R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, N. Rega, P. Salvador, J.J. Dannenberg, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, A.G. Baboul, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, J.L. Andres, C. Gonzalez, M. Head-Gordon, E.S. Replogle, J.A. Pople, Gaussian 98W (Revision A.1), Gaussian, Inc., Pittsburgh, PA, 1998.
37. JMol Team: An OpenScience Project, 1999-2007. Available from: (accessed in February/2007).
38. M.Z. Hernandes, 2005. Available from: (accessed in August/2005).
39. Boys S.B., and Bernardi F. Mol. Phys. 19 (1970) 553
40. Carbó R., and Klobukowski M. Self Consistent Field: Theory and Applications (1990), Elsevier, Amsterdam
41. Stryer L. Biochemistry (1995), W.H. Freeman and Company, New York
42. McIver R.T. Sci. Am. 243 (1980) 148