Trimethyl-p-benzoquinone provides excellent structural, spectroscopic, and thermochemical models for plastoquinone-1 and its radical anion

Journal of Physical Chemistry A

Volumn 101, Issue 6, 1997, Pages 1160-1165

  Wise, Kristopher E ^a   Grafton, Anthony K ^a   Wheeler, Ralph A ^a  

^a UNIVERSITY OF OKLAHOMA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; COMPUTER SIMULATION; ELECTRON TRANSPORT PROPERTIES; ELECTRONIC DENSITY OF STATES; FREE ENERGY; IONS; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; MOLECULAR VIBRATIONS; PERTURBATION TECHNIQUES; SPECTROSCOPY;

HARTREE FOCK DENSITY FUNCTIONAL CALCULATION; PLASTOQUINONE; RADICAL ANION; SPIN DENSITIES; TRIMETHYLBENZOQUINONES;

AROMATIC COMPOUNDS;

EID: 0031555717     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp962906q     Document Type: Article

References (54)

1. Hansson, Ö.; Wydrzynski, T. Photosynth. Res. 1990, 23, 131-162 and references therein.
2. Staehelin, L. A.; Arntzen, C. J., Eds. Photosynthesis III: Photosynthetic Membranes and Light Harvesting Systems; Springer-Verlag: Berlin, 1986.
3. Trumpower, B. L., Ed. Function of Quinones in Energy Conserving Systems; Academic: New York, 1982.
4. Morton, R. A., Ed. Biochemistry of Quinones; Academic: London, 1965.
5. Rich, P. R.; Bendall, D. S. Biochim. Biophys. Acta 1980, 592, 506-518.
6. Swallow, A. J. In Functions of Quinones in Energy Conserving Systems; Trumpo, B. L., Ed.; Academic: New York, 1982; pp 59-72.
7. Weil, J.; Bolton, J. R.; Wertz, J. E. Electron Paramagnetic Resonance; Wiley-Interscience: New York, 1994.
8. Gordy, W. Theory and Applications of Electron Spin Resonance; Wiley-Interscience: New York, 1980.
9. Macmillan, F.; Lendzian, F.; Lubitz, W. Magn. Reson. Chem. 1995, 33, S81-S93.
10. Robinson, H. H.; Kahn, S. D. J. Am. Chem. Soc. 1990, 112, 4728-4731.
11. O'Malley, P. J.; Collins, S. J. Chem. Phys. Lett. 1996, 259, 296-300.
12. Burie, J.-R.; Boussac, A.; Boullais, C.; Berger, G.; Mattioli, T.; Mioskowski, C.; Nabedryk, E.; Breton, J. J. Phys. Chem. 1995, 99, 4059-4070.
13. Kruk, J.; Strzalka, K.; LeBlanc, R. M. Biophys. Chem. 1993, 45, 235-244.
14. Boesch, S. E.; Wheeler, R. A. J. Phys. Chem. 1995, 99, 8125-8134.
15. Wheeler, R. A. J. Phys. Chem. 1993, 97, 1533-1537.
16. Grafton, A. K.; Boesch, S. E.; Wheeler, R. A. J. Mol. Struc. (THEOCHEM) 1997. In press.
17. Macmillan, F.; Lendzian, F.; Renger, G.; Lubitz, W. Biochemistry 1995, 34, 245-267.
18. Cohen, M. J.; Chong, D. P. Chem. Phys. Lett. 1995, 234, 405-412.
19. Barone, V. Theor. Chim. Acta 1995, 91, 113-128 and references therein.
20. Eriksson, L. A.; Malkin, V. G.; Malkina, O. L.; Salahub, D. R. J. Chem. Phys. 1993, 99, 9756-9763.
21. Chipman, D. Theor. Chim. Acta 1989, 76, 73-84.
22. Basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 1.0, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory, which is part of the Pacific Northwest Laboratory, P. O. Box 999, Richland, WA 99352, and funded by the U.S. Department of Energy. The Pacific Northwest Laboratory is a multiprogram laboratory operated by Battelle Memorial Institute for the U.S. Department of Energy under Contract DE-AC06-76RLO 1830. Contact David Feller, Karen Schuchardt, or Don Jones for further information.
23. Berthomieu, C.; Nabedryk, E.; Mäntele, W.; Breton, J. FEBS Lett. 1990, 269, 363-367.
24. Boesch, S. E.; Grafton, A. K.; Wheeler, R. A. J. Phys. Chem. 1996, 100, 10083-10087.
25. Fukuda, E. K.; McIver, R. T. J. J. Am. Chem. Soc. 1985, 107, 2291-2296.
26. Wheeler, R. A. J. Am. Chem. Soc. 1994, 116, 11048-11051.
27. Raymond, K. S.; Grafton, A. K.; Wheeler, R. A. J. Phys. Chem. B, in press.
28. Stephens, P. J.; Devlin, F. J.; Chablowski, C. F.; Frisch, M. J. J. Phys. Chem. 1994, 98, 11623-11627.
29. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T. A.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. GAUSSIAN94, Revisions B.2, B.3, D.1, and D.2; Gaussian, Inc.: Pittsburgh, PA, 1995.
30. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Wong, M. W.; Foresman, J. B.; Robb, M. A.; Head-Gordon, M.; Replogle, E. S.; Gomperts, R.; Andres, J. L.; Raghavachari, J. S.; Binkley, J. S.; Gonzalez, C.; Martin, R. L.; Fox, D. J.; Defrees, D. J.; Baker, J.; Stewart, J. J. P.; Pople, J. A. GAUSSIAN92/DFT, Revision G.3; Gaussian, Inc.: Pittsburgh, PA, 1993.
31. Mulliken, R. S. J. Chem. Phys. 1955, 23, 1833-1840.
32. Pulay, P.; Torok, F. Acta Chim. Acad. Sci. Hung. 1965, 47, 273-279.
33. Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Jensen, J. H.; Koseki, S.; Gordon, M. S.; Nguyen, K. A.; Windus, T. L.; Elbert, S. T. QCPE Bull. 1990, 10, 52.
34. Dupuis, M.; Spangler, D.; Wendoloski, J. J. National Resource for Computations in Chemistry Catalog, Program QG01; University of California: Berkeley, 1980.
35. Wasikowski, C.; Klemm, S. XMOL Version 1.3.1; Research Equipment, Inc. Minnesota Supercomputer Center, Inc.: Minneapolis, 1993.
36. Allen, M. P.; Tildesley, D. J. Computer Simulation of Liquids; Clarendon Press: Oxford, 1987.
37. McCammon, J. A.; Harvey, S. C. Dynamics of Proteins and Nucleic Acids; Cambridge University: Cambridge, 1987.
38. Reynolds, C. A.; King, P. M.; Richards, W. G. Mol. Phys. 1992, 76, 251-275.
39. Jorgensen, W. L. Acc. Chem. Res. 1989, 22, 184-189.
40. Kollman, P. A. Chem. Rev. 1993, 93, 2395-2417.
41. van Gunsteren, W. F.; Berendsen, H. J. C. Angew. Chem. 1990, 102, 1020-1051.
42. Beveridge, D. L.; DiCapua, F. M. Annu. Rev. Biophys. Biophys. Chem. 1989, 18, 431-492.
43. Straatsma, T. P.; McCammon, J. A. Annu. Rev. Phys. Chem. 1992, 43, 407-435.
44. Warshel, A.; Chu, Z. T. In Structure and Reactivity in Aqueous Solution: Characterization of Chemical and Biological Systems; American Chemical Society: Washington, DC, 1994; Vol. 568; p 71.
45. Pearlman, D. A.; Case, D. A.; Caldwell, J. C.; Seibel, G. L.; Singh, U. C.; Weiner, P. K.; Kollman, P. A. AMBER 4.1, University of San Francisco: San Francisco, 1991.
46. van Gunsteren, W. F.; Berendsen, H. J. C. Mol. Phys. 1977, 34, 1311-1327.
47. Ryckaert, J. P.; Ciccotti, G.; Berendsen, H. J. C. J. Comput. Phys. 1977, 23, 327-341.
48. Jorgensen, W. L.; Chandrasekhar, J.; Madura, J. D.; Impey, R. W.; Klein, M. L. J. Chem. Phys. 1983, 79, 926-935.
49. Born, M. Z. Phys. 1920, 1, 45-49.
50. Rashin, A. A.; Honig, B. J. Phys. Chem. 1985, 89, 5588-5593.
51. Jayaram, B.; Fine, F.; Sharp, K.; Honig, B. J. Phys. Chem. 1989, 93, 4320-4327.
52. Weiner, S. J.; Kollman, P. A.; Case, D. A.; Singh, U. C.; Ghio, C.; Alagona, G.; Profeta, S.; Weiner, P. J. Am. Chem. Soc. 1984, 106, 765-784.
53. Weiner, S. J.; Kollman, P. A.; Nguyen, D. T.; Case, D. A. J. Comput. Chem. 1986, 7, 230-252.
54. Breneman, C. M.; Wiberg, K. B. J. Comput. Chem. 1990, 11, 361-373.