Cavity shape effect on pKa prediction of small amines

Journal of Molecular Structure: THEOCHEM

Volumn 910, Issue 1-3, 2009, Pages 99-103

  Behjatmanesh Ardakani, R ^a   Karimi, M A ^a   Ebady, A ^a  

^a PAYAME NOOR UNIVERSITY   (Iran)

Author keywords

ab initio; Cavity shape; Continuum model; PCM; pKa prediction

Indexed keywords

EID: 84962418059     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2009.06.019     Document Type: Article

References (20)

1. Citra M.J. Chemosphere 38 (1999) 191
2. Soriano E., Cerdán S., and Ballesteros P. J. Mol. Struct. (THEOCHEM) 684 (2004) 121
3. Beteringhe A. Cen. Eur. J. Chem. 3 (2005) 585
4. da Silva E.F., and Svendsen H.F. Ind. Eng. Chem. Res. 42 (2003) 4414
5. Liptak M.D., and Shields G.C. J. Am. Chem. Soc. 123 (2001) 7314
6. Damrauer R. J. Am. Chem. Soc. 122 (2000) 6739
7. Klicić J.J., Friesner R.A., Liu S.-Y., and Guida W.C. J. Phys. Chem. A 106 (2002) 1327
8. Yu A., Liu Y., and Wang Y. Chem. Phys. Lett. 436 (2007) 276
9. Lim C., Bashford D., and Karplus M. J. Phys. Chem. 95 (1991) 5610
10. da Silva C.O., da Silva E.C., and Nascimento M.A.C. J. Phys. Chem. A 104 (2000) 2402
11. da Silva C.O., da Silva E.C., and Nascimento M.A.C. J. Phys. Chem. A 103 (1999) 11194
12. Jang Y.H., Sowers L.C., Çaǧin T., and Goddard III W.A. J. Phys. Chem. A 105 (2001) 274
13. Namazian M., Zakery M., Noorbala M.R., and Coote M.L. Chem. Phys. Lett. 451 (2008) 163
14. Namazian M., and Halvani S. J. Iran Chem. Soc. 2 (2005) 65
15. Miertus S., Scrocco E., and Tomasi J. Chem. Phys. 55 (1981) 117
16. Miertus S., and Tomasi J. Chem. Phys. 65 (1982) 239
17. Cossi M., Barone V., Cammi R., and Tomasi J. Chem. Phys. Lett. 255 (1996) 327
18. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery, 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, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, 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, C. Gonzalez, M. Challacombe, P.M.W. Gill, B.G. Johnson, W. Chen, M.W. Wong, J.L. Andres, M. Head-Gordon, E.S. Replogle, J.A. Pople, Gaussian 98 (Revision A.6), Gaussian, Inc., Pittsburgh PA, 1998.
19. Available from: http://cccbdb.nist.gov.
20. Barone V., Cossi M., and Tomasi J. J. Chem. Phys. 107 (1997) 3210