Acid dissociation constants of melamine derivatives from density functional theory calculations

Journal of Physical Chemistry A

Volumn 113, Issue 46, 2009, Pages 13036-13040

  Jang, Yun Hee ^a   Hwang, Sungu ^b   Chang, Seo Bong ^c   Ku, Jamin ^a   Chung, Doo Soo ^c  

^a Gwangju Institute of Science and Technology (GIST)   (South Korea)

^b Pusan National University   (South Korea)

^c Seoul National University   (South Korea)

Author keywords

[No Author keywords available]

Indexed keywords

A-DENSITY; ACID DISSOCIATION CONSTANTS; ANALYTICAL TOOL; CALCULATED VALUES; CONTINUUM SOLVATION MODELS; CYANURIC ACIDS; DENSITY FUNCTIONAL THEORY CALCULATIONS; FOOD CONTAMINANTS; HYDROLYSIS PRODUCTS; MELAMINE DERIVATIVES; POISSON-BOLTZMANN; QUANTUM MECHANICAL METHOD;

ACIDS; DISSOCIATION; MELAMINE FORMALDEHYDE RESINS; QUANTUM THEORY;

DENSITY FUNCTIONAL THEORY;

ARTICLE; CHEMICAL MODEL; COMPUTER SIMULATION; PH; QUANTUM THEORY; SOLUBILITY;

COMPUTER SIMULATION; HYDROGEN-ION CONCENTRATION; MODELS, CHEMICAL; QUANTUM THEORY; SOLUBILITY;

EID: 70449595643     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9053583     Document Type: Article

References (34)

1. Dobson, R. L. M.; Motlagh, S.; Quijano, M.; Cambron, R. T.; Baker, T. R.; Pullen, A. M.; Regg, B. T.; Bigalow-Rern, A. S.; Vennard, T.; Fix, A.; Reimschuessel, R.; Overmann, G.; Shan, Y.; Daston, G. P. Toxicol. Sci. 2008, 106, 251.
2. Filigenzi, M. S.; Puschner, B.; Aston, L. S.; Poppenga, R. H. J. Agrie Food Chem. 2008, 56, 7593.
3. Schmitt, P.; Garrison, A. W.; Freitag, D.; Kettrup, A. J. Chromatogr., A 1996, 723, 169.
4. Yuan, H.; Olesik, S. V. Anal. Chem. 1998, 70, 1595.
5. Ali, M. S.; Rafiuddin, S.; Ghori, M.; Khatri, A. R. Chromatograhia 2008, 67, 517.
6. Schmitt, P.; Poiger, T.; Simon, R.; Freitag, D.; Kettrup, A.; Garrison, A. W. Anal. Chem. 1997, 69, 2559.
7. Bann, B.; Miller, S. A. Chem. Rev. 1958, 58, 131.
8. Jang, Y. H.; Sowers, L. C.; Cagin, T.; Goddard, W. A., III. J. Phys. Chem. A 2001, 105, 274.
9. Jang, Y. H.; Goddard, W. A., III; Noyes, R. T.; Sowers, L. C.; Hwang, S.; Chung, D. S. J. Phys. Chem. B 2003, 107, 344.
10. Jang, Y. H.; Goddard, W. A., III; Noyes, R. T.; Sowers, L. C.; Hwang, S.; Chung, D. S. Chem. Res. Toxicol. 2002, 15, 1023.
11. Rogstad, R. N.; Jang, Y. H.; Sowers, L. C.; Goddard, W. A., III. Chem. Res. Toxicol. 2003, 16, 1455.
12. Jang, Y. H.; Hwang, S.; Chung, D. S. Chem. Lett. 2007, 36, 1496.
13. Hwang, S.; Jang, Y. H.; Cho, H.; Lee, Y.-J. Bull. Korean Chem. Soc. 2008, 29, 539.
14. Cousson, A.; Nicolai, B.; Filiaux, F. Acta Crystallogr., Sect. E 2005, 67, o222.
15. Hirt, R. C.; Schmitt, R. G. Spectrochim. Acta 1958, 12, 127.
16. Honig, B.; Sharp, K.; Yang, A.-S. J. Phys. Chem. 1993, 97, 1101.
17. Tannor, D. J.; Marten, B.; Murphy, R.; Friesner, R. A.; Sitkoff, D.; Nicholls, A.; Ringnalda, M.; Goddard, W. A., III; Honig, B. J. Am. Chem. Soc. 1994, 116, 11875.
18. Honig, B.; Nicholls, A. Science 1995, 268, 1144.
19. Marten, B.; Kim, K.; Cortis, C.; Friesner, R. A.; Murphy, R. B.; Ringnalda, M. N.; Sitkoff, D.; Honig, B. J. Phys. Chem. 1996, 100, 11775.
20. Lim, C.; Bashford, D.; Karplus, M. J. Phys. Chem. 1991, 95, 5610.
21. Topol, I. A.; Tawa, G. J.; Burt, S. K.; Rashin, A. A. J. Phys. Chem. A 1997, 101, 10075.
22. Patterson, G. S. J. Chem. Educ 1999, 76, 395.
23. Harris, D. C. Quantitative Chemical Analysis, 7th ed.; Freeman: New York, 2007.
24. Lide, D. R. CRC Handbook of Chemistry and Physics, 87th ed.; CRC Press: Boca Raton, FL, 2006-2007.
25. Athikomrattanakul, U.; Promptmas, C.; Katterle, M.; Schilde, U. Acta Crystallogr., Sect E 2007, 63, o2154.
26. Wang, Y.; Pittman, C U.; Saebo, S. J. Org. Chem. 1993, 58, 3085.
27. Lotsch, B. V.; Schnick, W. Z. Anorg. Allg. Chem. 2006, 632, 1457.
28. Verschoor, G. C.; Keulen, E. Acta Crystallogr., Sect B 1971, 27, 134.
29. Dixon, J. R.; Woodberry, N. T.; Costa, G. W. J. Am. Chem. Soc. 1947, 69, 599.
30. Redemann, C. E.; Lucas, H. J. J. Am. Chem. Soc. 1939, 67, 3420.
31. Rappe, A. R.; Casewit, C J.; Colwell, R. S.; Goddard, W. A., III; Skiff, W. M. J. Am. Chem. Soc. 1992, 114, 10024.
32. Barone, V.; Cossi, M.; Tomasi, J. J. Chem. Phys. 1997, 107, 3210.
33. Tomasi, J.; Mennucci, B.; Cammi, R. Chem. Rev. 2005, 105, 2999.
34. Klamt, A.; Eckert, F. Fluid Phase Equilib. 2000, 172, 43.