Theoretical calculation of the pK a values of some drugs in aqueous solution

International Journal of Quantum Chemistry

Volumn 112, Issue 10, 2012, Pages 2275-2280

  Ghalami Choobar, Bahram ^a   Dezhampanah, Hamid ^a   Nikparsa, Paria ^a   Ghiami Shomami, Ali ^a  

^a UNIVERSITY OF GUILAN   (Iran)

Author keywords

calculation; continuum models of solvation; drugs; pK a

Indexed keywords

BENZOIC ACID; CONTINUUM MODEL; DRUGS; GASPHASE; GAUSSIAN 98; PCM MODEL; PK A; POLARIZABLE CONTINUUM MODEL; SOLVATION MODELS; THEORETICAL CALCULATIONS;

CALCULATIONS; CARBOXYLIC ACIDS; CONTINUUM MECHANICS;

SOLVATION;

EID: 84857216482     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.23211     Document Type: Article

References (25)

1. K. Murlowska, N. Sadlej-Sosnowska, J Phys Chem A 2005, 109, 5590.
2. M. Namazian, S. S. Halvani, J Chem Thermodyn 2006, 38, 1495.
3. M. Remko, C. W. Lieth, Bioorg Med Chem 2004, 12, 5395.
4. G. T. Castro, O. S. Giordano, S. E. Blanco, J Mol Struct (Theochem) 2003, 626, 167.
5. L. Gurzynski, A. Puszko, M. Makowski, J. Makowska, L. Chmurzynski, J Chem Thermodyn 2006, 38, 1584.
6. H. Lua, X. Chena, Zhan, C-G., J Phys Chem B 2007, 111, 10599.
7. U. A. Chaudry, P. L. A. Popelier, J Org Chem 2004, 69, 233.
8. J. Zhang, Y. Sun, C. Mao, H. Gao, W. Zhou, Z. Zhou, J Mol Struct (Theochem) 2009, 906, 46.
9. K. C. Gross, P. G. Seybold, Int J Quantum Chem 2000, 80, 1107.
10. C. A. Hollingsworth, P. G. Seybold, C. M. Hadad, Int J Quantum Chem 2002, 90, 1396.
11. R. Gómez-Bombarelli, M. González-Pérez, M. Teresa Pérez-Prior, E. Calle, J. Casado, J Org Chem 2009, 74, 4943.
12. J. Ho, M. L. Coote, Theor Chem Acc 2010, 125, 3.
13. R. Pliego, Chem Phys Lett 2003, 367, 145.
14. K. Murlowska, N. Sadlej-Sosnowska, J Phys Chem A 2005, 109, 5590.
15. I. E. Charif, S. M. Mekelleche, D. Villemin, N. Mora-Diez, J Mol Struct (Theochem) 2007, 818, 1.
16. M. D. Liptak, G. C. Shields, J Am Chem Soc 2001, 123, 7314.
17. D. P. Dissanayake, R. Senthilnithy, J Mol Struct (Theochem) 2009, 910, 93.
18. N. Sadlej-Sosnowska, Theor Chem Acc 2007, 118, 281.
19. 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, 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, C. Gonzalez, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres, M. Head-Gordon, E. S. Replogle, J. A., Pople, Gaussian 98, Revision A.11.4. Gaussian, Inc.: Pittsburgh, 1999.
20. R. D. Lide, CRC Handbook of Chemistry and Physics, 90th ed.; CRC Press/Taylor and Francis: Boca Raton, FL, 2010.
21. K. S. Alongi, G. C. Shields, Annu Rep Comput Chem 2010, 6, 113.
22. G. D. Silva, E. M. Kennedy, B. Z. Dlugogorski, J Phys Chem A 2006, 110, 11371.
23. U. Jaehde, F. S. Rgel, K. G. Naber, J. R. Zürcher, W. Schunack, J Antimicrob Agents Chemother 1995, 39, 2092.
24. G. Popovic, L. Milovanovic, V. Kapetanovic, J Pharm Biomed Anal 1998, 18, 859.
25. P. H. Lee, S. N. Ayyampalayam, L. A. Carreira, M. Shalaeva, S. Bhattachar, R. Coselmon, S. Poole, E. Gifford, F. Lombardo, Mol Pharm 2007, 4, 498.