Absolute pKa determination for carboxylic acids using density functional theory and the polarizable continuum model(275 views) Saracino GA, Improta R, Scalmani G, Barone V
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Bordwell, F. G., (1988) Acc. Chem. Res., 21, p. 456
Jorgensen, W. L., Briggs, J. M., (1989) J. Am. Chem. Soc., 111, p. 4190
Toth, A. M., Liptak, M. D., Phillips, D. L., Shields, G. C., (2001) J. Chem. Phys., 114, p. 4595
Sh rmann, G., Cossi, M., Barone, V., Tomasi, J., (1998) J. Phys. Chem. A, 102, p. 6706
Richardson, W. H., Peng, C., Bashford, D., Noodleman, L., Case, D. A., (1997) Int. J. Quantum Chem., 61, p. 207
Adzelm, J., K lmel, C., Klamt, A., (1995) J. Chem. Phys., 103, p. 9312
Cramer, C. J., Truhlar, D., (1992) Science, 256, p. 213
da Silva, C. O., da Silva, E. C., Nascimento, M. A. C., (1999) J. Phys. Chem. A, 103, p. 11194
Liptak, M. D., Shields, G. C., (2001) J. Am. Chem. Soc., 123, p. 7314
Liptak, M. D., Gross, K. C., Seybold, P. G., Feldgus, S., Shields, G. C., (2002) J. Am. Chem. Soc., 124, p. 6421
Chipman, D. M., (2002) J. Phys. Chem. A, 106, p. 7413
Pliego, J. R., Riveros, J. M., (2002) J. Phys. Chem. A, 106, p. 7434
Piego J. R., Jr., (2003) Chem. Phys. Lett., 367, p. 145
Curtiss, L. A., Raghavachari, K., Trucks, G. W., Pople, J. A., (1991) J. Chem. Phys., 94, p. 7221
Ochtersky, J. W., Petersson, G. A., Montgomery, J. A., (1996) J. Chem. Phys., 104, p. 2598
Topol, I. A., Tawa, G. J., Burt, S. K., Rashin, A. A., (1999) J. Chem. Phys., 111, p. 10998
Tissandier, M. D., Cowen, K. A., Feng, W. Y., Gundluach, E., Cohen, M. H., Earhart, A. D., Coe, J. V., Tuttle, T. R., (1998) J. Phys. Chem. A, 102, p. 7787
Frisch, M. J., (2003), G03, Gaussian Inc., Pittsburg PABartness, J. E., (2000) NIST Chemistry WebBook, , http: //webbok. nist. gov, W. G. Mallard, P. J. Linstrom, Eds., NIST Standard Reference Database No. 69, National Institute of Standards and Technology, Gaithersburg, MD, February Available from
Sargeant, E. P., Dempsey, B., (1979) Ionisation Constants of Organic Acids in Aqueous Solution, , IUPAC No. 23 New York: Pergamon Press
Absolute pKa determination for carboxylic acids using density functional theory and the polarizable continuum model
Kállay C, Dávid A, Timári S, Nagy EM, Sanna D, Garribba E, Micera G, De Bona P, Pappalardo G, Rizzarelli E, Sóvágó I * Copper(II) complexes of rat amylin fragments(360 views) Dalton T (ISSN: 1477-9234, 1477-9226, 1477-9234electronic), 2011 Oct 14; 40(38): 9711-9721. Impact Factor:3.838 ViewExport to BibTeXExport to EndNote