Molecular acidity: A quantitative conceptual density functional theory description

Journal of Chemical Physics

Volumn 131, Issue 16, 2009, Pages

  Liu, Shubin ^a   Schauer, Cynthia K ^b   Pedersen, Lee G ^b,c  

^a UNIVERSITY OF NORTH CAROLINA   (United States)

^b The University of North Carolina at Chapel Hill   (United States)

^c NATIONAL INSTITUTE OF ENVIRONMENTAL HEALTH SCIENCES   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; ACCURATE PREDICTION; ATOMIC ORBITAL; CONCEPTUAL DENSITY FUNCTIONAL THEORY; CONVENTIONAL METHODS; DENSITY-FUNCTIONAL APPROACH; ILLUSTRATIVE EXAMPLES; LINEAR CORRELATION; MAIN GROUP; MOLECULAR ELECTROSTATIC POTENTIALS; REACTIVITY PROPERTIES; THERMODYNAMIC CYCLE; WATER COMPLEXES;

ACIDS; ARCTIC ENGINEERING; FLUORINE CONTAINING POLYMERS; THERMODYNAMIC PROPERTIES; TRANSITION METALS;

DENSITY FUNCTIONAL THEORY;

ACID; TRANSITION ELEMENT; WATER;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; PH; QUANTUM THEORY; REPRODUCIBILITY; THERMODYNAMICS;

ACIDS; HYDROGEN-ION CONCENTRATION; MODELS, MOLECULAR; MOLECULAR CONFORMATION; QUANTUM THEORY; REPRODUCIBILITY OF RESULTS; THERMODYNAMICS; TRANSITION ELEMENTS; WATER;

EID: 72049109204     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3251124     Document Type: Article

References (55)

1. W. L. Jorgensen, J. M. Briggs, and J. Gao, J. Am. Chem. Soc. 0002-7863 109, 6857 (1987). 10.1021/ja00256a053
2. C. Lim, D. Bashford, and M. Karplus, J. Phys. Chem. 0022-3654 95, 5610 (1991). 10.1021/j100167a045
3. M. J. Potter, M. K. Gilson, and J. A. McCammon, J. Am. Chem. Soc. 0002-7863 116, 10298 (1994) 10.1021/ja00101a059
4. J. E. Nielsen and J. A. McCammon, Protein Sci. 0961-8368 12, 1894 (2003) 10.1110/ps.03114903 (Pubitemid 37022812)
5. C. A. Fitch and B. Garcia-Moreno, Biophys. J. 0006-3495 86, 86A (2004).
6. G. Alagona, C. Ghio, and P. A. Kollman, J. Am. Chem. Soc. 0002-7863 117, 9855 (1995). 10.1021/ja00144a011
7. P. Politzer, Theor. Chem. Acc. 1432-881X 111, 395 (2004) 10.1007/s00214-003-0533-4
8. P. Politzer, Y. G. Ma, A. F. Jalbout, and J. S. Murray, Mol. Phys. 0026-8976 103, 15 (2005).
9. G. da Silva, E. M. Kennedy, and B. Z. Dlugogorski, J. Phys. Chem. A 1089-5639 110, 11371 (2006) 10.1021/jp0639243 (Pubitemid 44626510)
10. K. Ohno and M. Sakurai, J. Comput. Chem. 0192-8651 27, 906 (2006) 10.1002/jcc.20372
11. C. M. MacDermaid and G. A. Kaminski, J. Phys. Chem. B 1089-5647 111, 9036 (2007). 10.1021/jp071284d (Pubitemid 47317484)
12. A. Klamt, F. Eckert, M. Diedenhofen, and M. E. Beck, J. Phys. Chem. A 1089-5639 107, 9380 (2003) 10.1021/jp034688o
13. M. Namazian and S. Halvani, J. Chem. Thermodyn. 0021-9614 38, 1495 (2006). 10.1016/j.jct.2006.05.002 (Pubitemid 44633920)
14. H. Li, A. D. Robertson, and J. H. Jensen, Proteins: Struct., Funct., Bioinf. 1097-0134 4, 704 (2007)
15. N. Goudarzi and M. Goudarzi, Mol. Phys. 0026-8976 107, 1495 (2009). 10.1080/00268970902950394
16. J. E. Nielsen, Methods Enzymol. 0076-6879 454, 233 (2009) 10.1016/S0076-6879(08)03809-3
17. J. C. Dearden, M. T. D. Cronin, and D. C. Lappin, J. Pharm. Pharmacol. 0373-1022 59, A7 (2007)
18. A. P. Harding, D. C. Wedge, and P. L. A. Popelier, J. Chem. Inf. Model. 1549-9596 49, 1914 (2009). 10.1021/ci900172h
19. F. De Proft, S. Amira, K. Choho, and P. Geerlings, J. Phys. Chem. B 1089-5647 98, 5227 (1995).
20. H. J. S. Machado and A. Hinchliffe, J. Mol. Struct.: THEOCHEM 0166-1280 339, 255 (1995). 10.1016/0166-1280(94)04108-5
21. R. C. Deka, R. K. Roy, and K. Hirao, Chem. Phys. Lett. 0009-2614 389, 186 (2004). 10.1016/j.cplett.2004.03.094
22. K. Gupta, D. R. Roy, V. Subramanian, and P. K. Chattaraj, J. Mol. Struct.: THEOCHEM 0166-1280 812, 13 (2007). 10.1016/j.theochem.2007.02.013
23. S. B. Liu and L. G. Pedersen, J. Phys. Chem. A 1089-5639 113, 3648 (2009). 10.1021/jp811250r
24. R. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules (Oxford University Press, New York, 1989).
25. P. Geerlings, F. De Proft, and W. Langenaeker, Chem. Rev. (Washington, D.C.) 0009-2665 103, 1793 (2003) 10.1021/cr990029p
26. P. Geerlings and F. De Proft, Phys. Chem. Chem. Phys. 1463-9076 10, 3028 (2008). 10.1039/b717671f
27. P. K. Chattaraj, U. Sarkar, and D. R. Roy, Chem. Rev. (Washington, D.C.) 0009-2665 106, 2065 (2006). 10.1021/cr040109f
28. S. B. Liu, Acta Phys.-Chim. Sin. 25, 590 (2009).
29. J. R. Pliego, Chem. Phys. Lett. 0009-2614 367, 145 (2003). 10.1016/S0009-2614(02)01686-X
30. S. B. Liu, T. Li, and P. W. Ayers, J. Chem. Phys. 0021-9606 131, 114106 (2009). 10.1063/1.3231687
31. P. W. Ayers, S. B. Liu, and T. Li, Chem. Phys. Lett. 0009-2614 480, 348 (2009). 10.1016/j.cplett.2009.08.067
32. G. Wulfsberg, Principles of Descriptive Inorganic Chemistry (University Science Books, Sausalito, CA, 1991), p. 25.
33. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 0163-1829 37, 785 (1988). 10.1103/PhysRevB.37.785
34. A. D. Becke, J. Chem. Phys. 0021-9606 104, 1040 (1996). 10.1063/1.470829
35. A. D. Becke, J. Chem. Phys. 0021-9606 98, 1372 (1993). 10.1063/1.464304
36. P. J. Hay and W. R. Wadt, J. Chem. Phys. 0021-9606 82, 270 (1985). 10.1063/1.448799
37. S. B. Liu and Y. X. Yu, J. Mol. Struct.: THEOCHEM 0166-1280 235, 115 (1991). 10.1016/0166-1280(91)85091-K
38. S. B. Liu and W. Langenaeker, Theor. Chem. Acc. 1432-881X 110, 338 (2003). 10.1007/s00214-003-0487-6 (Pubitemid 38032621)
39. A. G. Zhong and S. B. Liu, J. Theor. Comput. Chem. 0219-6336 4, 833 (2005). 10.1142/S0219633605001878 (Pubitemid 41261971)
40. C. Rong, S. Lian, D. Yin, B. Shen, A. Zhong, L. Bartolotti, and S. B. Liu, J. Chem. Phys. 0021-9606 125, 174102 (2006). 10.1063/1.2378830 (Pubitemid 44707815)
41. J. K. Badenhoop and F. Weinhold, J. Chem. Phys. 0021-9606 107, 5406 (1997). 10.1063/1.474248
42. V. Barone and M. Cossi, J. Phys. Chem. A 1089-5639 102, 1995 (1998). 10.1021/jp9716997
43. M. Cossi, N. Rega, G. Scalmani, and V. Barone, J. Comput. Chem. 0192-8651 24, 669 (2003). 10.1002/jcc.10189
44. M. Liptak and G. C. Shields, Int. J. Quantum Chem. 0020-7608 85, 727 (2001) 10.1002/qua.1703 (Pubitemid 33105816)
45. M. Liptak and G. C. Shields, J. Am. Chem. Soc. 0002-7863 123, 7314 (2001). 10.1021/ja010534f (Pubitemid 32879445)
46. J. Y. Lee, B. J. Byun, and Y. K. Kang, J. Phys. Chem. B 1089-5647 112, 11189 (2008). 10.1021/jp8052423
47. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 03, Revision C.02, Gaussian, Inc., Wallingford CT, 2004.
48. R. G. Parr and R. G. Pearson, J. Am. Chem. Soc. 0002-7863 105, 7512 (1983). 10.1021/ja00364a005
49. R. G. Pearson, J. Chem. Educ. 0021-9584 64, 561 (1987).
50. R. G. Pearson, Chemical Hardness (Wiley-VCH, Weinheim, 1997).
51. P. W. Ayers, Faraday Discuss. 0301-7249 135, 161 (2007). 10.1039/b606877d
52. R. G. Parr, L. von Szentpaly, and S. B. Liu, J. Am. Chem. Soc. 0002-7863 121, 1922 (1999). 10.1021/ja983494x (Pubitemid 29132049)
53. S. B. Liu, in Chemical Reactivity Theory: A Density Functional View, edited by, P. K. Chattaraj, (Taylor & Francis, Boca Raton, 2009), p. 179.
54. A. Cedillo, R. Contreras, M. Galvan, A. Aizman, J. Andres, and V. S. Safont, J. Phys. Chem. A 1089-5639 111, 2442 (2007). 10.1021/jp068459o (Pubitemid 46573449)
55. J. J. Klicic, R. A. Friesner, S. -Y. Liu, and W. C. Guida, J. Phys. Chem. A 1089-5639 106, 1327 (2002). 10.1021/jp012533f (Pubitemid 35264279)