Theoretical study of solvent effects on the thermodynamics of iron(III) [tetrakis(pentafluorophenyl)]porphyrin chloride dissociation

Journal of Physical Chemistry B

Volumn 111, Issue 37, 2007, Pages 10992-10998

  Khaliullin, Rustam Z ^a,b   Head Gordon, Martin ^a,b   Bell, Alexis T ^a,c  

^a LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

^b UNIVERSITY OF CALIFORNIA   (United States)

^c University of California   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACETONITRILE; CHLORIDE MINERALS; DISSOCIATION; FREE ENERGY; METHANOL; NEGATIVE IONS; PORPHYRINS; SOLVATION;

CHARGE DEREALIZATION EFFECTS; CHLORIDE METHANOL INTERACTIONS; PORPHYRIN CHLORIDE DISSOCIATIONS; QUASICHEMICAL METHODS; SOLVENT EFFECTS;

IRON;

EID: 34948830218     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp073557a     Document Type: Article

References (39)

1. Stephenson, N. A.; Bell, A. T. J. Am. Chem. Soc. 2005, 127 (24), 8635-8643.
2. Stephenson, N. A.; Bell, A. T. Inorg. Chem. 2006, 45 (14), 5591 -5599.
3. Frenkel, D.; Smit, B. Understanding Molecular Simulation: From Algorithms to Applications; Academic Press: Orlando, FL, 2001.
4. Kollman, P. Chem. Rev. 1993, 93 (7), 2395-2417.
5. Kofke, D. A.; Cummings, P. T. Mol. Phys. 1997, 92 (6), 973-996.
6. Vangunsteren, W. F.; Berendsen, H. J. C. Angew. Chem., Int. Ed. Engl. 1990, 29 (9), 992-1023.
7. Tuckerman, M. E.; Martyna, G. J. J. Phys. Chem. B 2000, 104 (2), 159-178.
8. Sun, H. J. Phys. Chem. B 1998, 102 (38), 7338-7364.
9. Grossfield, A.; Ren, P. Y.; Ponder, J. W. J. Am. Chem. Soc. 2003, 125(50), 15671-15682.
10. Wood, R. H. J. Chem. Phys. 1995, 103 (14), 6177-6187.
11. Hummer, G.; Pratt, L. R.; Garcia, A. E. J. Phys. Chem. A 1998, 102 (41), 7885-7895.
12. Tomasi, J.; Persico, M. Chem. Rev. 1994, 94 (7), 2027-2094.
13. Cramer, C. J.; Truhlar, D. G. Chem. Rev. 1999, 99 (8), 2161 -2200.
14. Tomasi, J.; Mennucci, B.; Cammi, R. Chem. Rev. 2005, 105 (8), 2999-3093.
15. CRC Handbook of Chemistry ana Physics; CRC Press: Boca Raton, FL, 2005.
16. Pliego, J. R.; Riveras, J. M. J. Phys. Chem. A 2001, 105 (30), 7241-7247.
17. Westphal, E.; Pliego, J. R. J. Chem. Phys. 2005, 123 (7), 074508.
18. Grabowski, P.; Riccardi, D.; Gomez, M. A.; Asthagiri, D.; Pratt, L. R. J. Phys. Chem. A 2002, 106 (40), 9145-9148.
19. Asthagiri, D.; Pratt, L. R.; Kress, J. D.; Gomez, M. A. Chem. Phys. Lett. 2003, 380 (5-6), 530-535.
20. Asthagiri, D.; Pratt, L. R.; Ashbaugh, H. S. J. Chem. Phys. 2003, 119 (5), 2702-2708.
21. Asthagiri, D.; Pratt, L. R.; Paulaitis, M. E.; Rempe, S. B. J. Am. Chem. Soc. 2004, 126 (4), 1285-1289.
22. Rempe, S. B.; Asthagiri, D.; Pratt, L. R. Phys. Chem. Chem. Phys. 2004, 6 (8), 1966-1969.
23. Paulaitis, M. E.; Pratt, L. R. Adv. Protein Chem. 2002, 62, 283-310.
24. Shao, Y.; Molnar, L. F.; Jung, Y.; Kussmann, J.; Ochsenfeld, C.; Brown, S. T.; Gilbert, A. T. B.; Slipchenko, L. V.; Levchenko, S. V.; O'Neill, D. P.; DiStasio, R. A.; Lochan, R. C.; Wang, T.; Beran, G. J. O.; Besley, N. A.; Herbert, J. M.; Lin, C. Y.; Van Voorhis, T.; Chien, S. H.; Sodt, A.; Steele, R. P.; Rassolov, V. A.; Maslen, P. E.; Korambath, P. P.; Adamson, R. D.; Austin, B.; Baker, J.; Byrd, E. F. C.; Dachsel, H.; Doerksen, R. J.; Dreuw, A.; Dunietz, B. D.; Dutoi, A. D.; Furlani, T. R.; Gwaltney, S. R.; Heyden, A.; Hirata, S.; Hsu, C. P.; Kedziora, G.; Khalliulin, R. Z.; Klunzinger, P.; Lee, A. M.; Lee, M. S.; Liang, W.; Lotan, I.; Nair, N.; Peters, B.; Proynov, E. I.; Pieniazek, P. A.; Rhee, Y. M.; Ritchie, J.; Rosta, E.; Sherrill, C. D.; Simmonett, A. C.; Subotnik, J. E.; Woodcock, H. L.; Zhang, W.; Bell, A. T.; Chakraborty, A. K.; Chipman, D. M.; Keil, F. J.; Warshel, A.; Hehre, W. J.; Schaefer, H. F.; Kong, J.; Krylov, A. I.; Gill, P. M. W.; Head-Gordon, M. Phys. Chem. Chem. Phys. 2006, 8 (27), 3172-3191.
25. Adamson, R. D.; Gill, P. M. W.; Pople, J. A. Chem. Phys. Lett. 1998, 284 ( 1-2), 6-11.
26. Moller, C.; Plesset, M. S. Phys. Rev. 1934, 46 (7), 618-622.
27. Head-Gordon, M. Mol. Phys. 1999, 96 (4), 673-679.
28. Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19 (4), 553-566.
29. Hill, T. L. An introduction to statistical thermodynamics; Dover Publications: New York, 1986.
30. Ben-Naim, A. J. Phys. Chem. 1978, 82 (7), 792-803.
31. Chipman, D. N. Theor. Chem. Acc. 2002, 107 (2), 80-89.
32. Khaliullin, R. Z.; Cobar, E. A.; Lochan, R. C.; Bell, A. T.; Head-Gordon, M. J. Phys. Chem. B 2007, in press.
33. Becke, A. D. J. Chem. Phys. 1993, 98 (1), 5648-5652.
34. Lee, C. T.; Yang, W. T.; Parr, R. G. Phys. Rev. B 1988, 37 (2), 785-789.
35. Becke, A. D. Phys. Rev. A 1988, 38 (6), 3098-3100.
36. Perdew, J. P. Phys. Rev. B 1986, 33 (12), 8822-8824.
37. Boese, A. D.; Martin, J. M. L. J. Chem. Phys. 2004, 121 (8), 3405-3416.
38. Perdew, J. P.; Burke, K.; Wang, Y. Phys. Rev. B 1996, 54 (23), 16533-16539.
39. Lin, C. Y.; George, M. W.; Gill, P. M. W. Aust. J. Chem. 2004, 57 (4), 365-370.