Density-functional-derived structures, spin properties, and vibrations for phenol radical cation

Journal of Physical Chemistry

Volumn 100, Issue 25, 1996, Pages 10554-10563

  Qin, Yue ^a   Wheeler, Ralph A ^a  

^a UNIVERSITY OF OKLAHOMA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33748502733     PISSN: 00223654     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp952886c     Document Type: Article

References (99)

1. Compton, R. N.; Miller, J. C. In Laser Applications in Physical Chemistry; Evans, D. K., Ed.; Marcel Dekker: New York, 1989; pp 221-306.
2. Anderson, S. L. Adv. Chem. Phys. 1992, 82, 177-212.
3. Ashfold, M. N. R.; Howe, J. D. Annu. Rev. Phys. Chem. 1994, 45, 57-82.
4. Asher, S. A. Annu. Rev. Phys. Chem. 1988, 39, 537-588.
5. Austin, J. C.; Jordan, T.; Spiro, T. G. In Biomolecular Spectroscopy; Clark, R. J. H. Hester, R. E., Eds.; John Wiley & Sons: New York, 1993; pp 55-127.
6. Hudson, B.; Mayne, L. Methods Enzymol. 1986, 130, 331-350.
7. Braiman, M. S.; Rothschild, K. J. Annu. Rev. Biophys. Biophys. Chem. 1988, 17, 541-570.
8. Mantele, W. Trends Biochem. Sci. 1993, 18, 197-202 and references therein.
9. Callender, R.; Deng, H. Annu. Rev. Biophys. Biophys. Chem. 1994, 23, 215-245.
10. Weil, J.; Bolton, J. R.; Wertz, J. E. Electron Paramagnetic Resonance; Wiley-Interscience: New York, 1994.
11. Hoffman, B. M. Acc. Chem. Res. 1991, 24, 164-170.
12. Parr, R. G.; Yang, W. Density-Functional Theory of Atoms and Molecules; Oxford University Press: New York, 1989.
13. Density Functional Methods in Chemistry; Labanowski, J. K., Andzelm, J., Eds.; Springer-Verlag: New York, 1991.
14. Jones, R. O.; Gunnarsson, O. Rev. Mod. Phys. 1989, 61, 689-745.
15. Ziegler, T. Chem. Rev. 1991, 91, 651-667.
16. Becke, A. D. Phys. Rev. A 1988, 38, 3098-3100.
17. Lee, C.; Yang, W.; Parr, R. G. Phys Rev. B 1988, 37, 785-789.
18. Perdew, J. Phys. Rev. B 1986, 33, 8822-8824.
19. Perdew, J. P. Phys. Rev. B 1986, 34, 7406.
20. Perdew, J. P.; Wang, Y. Phys. Rev. B 1986, 33, 8800-8802.
21. Perdew, J. P.; Wang, Y. Phys. Rev. B 1992, 45, 13244-13249.
22. Perdew, J. P. In Electronic Structure of Solids; Ziesche, P., Eschrig, H., Eds.; Akademie Verlag: Berlin, 1991.
23. Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolhais, C. Phys. Rev. B 1992, 46, 6671-6687.
24. Becke, A. D. J. Chem. Phys 1993, 98, 5648-5652.
25. Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J. J. Phys. Chem. 1994, 98, 11623-11627.
26. Frisch, M. J.; Trucks, G. M.; Head-Gordon, M.; Gill, P. M. W.; Wong, M. W.; Foresman, J. B.; Johnson, B. G.; Schlegel, H. B.; Robb, M. A.; Replogle, E. R.; Gompters, R.; Andres, J. L.; Raghavachari, K.; 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; Gaussian Inc.: Pittsburgh, PA, 1992.
27. Eriksson, L. A.; Malkin, V. G.; Malkina, O. L.; Salahub, D. R. Int. J. Quantum Chem. 1994, 52, 879-901.
28. Eriksson, L. A.; Malkina, O. L.; Malkin, V. G.; Salahub, D. R. J. Chem. Phys. 1994, 100, 5066-5075.
29. Adamo, C.; Barone, V.; Fortunelli, A. J. Phys. Chem. 1994, 98, 8648-8652.
30. Ishii, N.; Shimizu, T. Chem. Phys. Lett. 1994, 225, 462-466.
31. Ishii, N.; Shimizu, T. Phys. Rev. A 1993, 48, 1691-1694.
32. Adamo, C.; Barone, V.; Fortunelli, A. J. Chem. Phys. 1995, 102, 384-393.
33. Cohen, M. J.; Chong, D. P. Chem. Phys. Lett. 1995, 234, 405-412.
34. Oliphant, N.; Bartlett, R. J. J. Chem. Phys. 1994, 100, 6558-6561.
35. Qin, Y.; Wheeler, R. A. J. Chem. Phys. 1995, 102, 1689-1698.
36. Qin, Y.; Wheeler, R. A. J. Am. Chem. Soc. 1995, 117, 6083-6092.
37. Walden, S. E.; Wheeler, R. A. J. Phys. Chem. 1996, 100, 1530-1535.
38. Barry, B. A.; Babcock, G. T. Proc. Natl. Acad. Sci. U.S.A. 1987, 84, 7099-7103.
39. Bender, C. J.; Sahlin, M.; Babcock, G. T.; Barry, B. A.; Chandrashekar, T. K.; Salowe, S. P.; Stubbe, J.; Lindström, B.; Petersson, L.; Ehrenberg, A.; Sjöberg, B.-M. J. Am. Chem. Soc. 1989, 111, 8076-8083.
40. DeGray, J. A.; Lassmann, G.; Curtis, J. F.; Kennedy, T. A.; Marnett, L. J.; Eling, T. E.; Mason, R. P. J. Biol. Chem. 1992, 207, 23583-23588.
41. Dollish, F. R.; Fateley, W. G.; Bentley, F. F. Characteristic Roman Frequencies of Organic Compounds; Wiley-Interscience: New York, 1974.
42. Varsanyi, G. Vibrational Spectra of Benzene Derivatives; Academic Press: New York, 1969.
43. Anderson, S. L.; Goodman, L.; Krogh-Jespersen, K.; Ozkabak, A. G.; Zare, R. N.; Zheng, C.-f. J. Chem. Phys. 1985, 82, 5329-5339.
44. Rava, R. P.; Goodman, L. J. Am. Chem. Soc. 1984, 104, 3815-3822.
45. Bist, H. D.; Brand, J. C. D.; Williams, D. R. J. Mol. Spectrosc. 1967, 24, 402-412.
46. Bist, H. D.; Brand, J. C. D.; Williams, D. R. J. Mol. Spectrosc. 1967, 24, 413-467.
47. Bist, H. D.; Brand, J. C. D.; Williams, D. R. J. Mol. Spectrosc. 1966, 21, 76-98.
48. Dixon, W. T.; Murphy, D. J. Chem. Soc., Faraday Trans. 2 1976, 72, 1221-1230.
49. Liu, R. Thesis, University of Arkansas, 1992.
50. Bofill, J. M.; Pulay, P. J. Chem. Phys. 1989, 90, 3637-3046.
51. Boemer, R. J.; Barry, B. A. J. Biol. Chem. 1993, 268, 17151-17154.
52. Hoganson, C. W.; Babcock, G. T. In Metalloenzymes Involving Amino Acid-Residue and Related Radicals; Sigel, H., Sigel, A., Eds.; Marcel Dekker: New York, 1994; Vol. 30, pp 77-107.
53. Szabo, A.; Ostlund, N. S. Modern Quantum Chemistry; 1st revised ed.; McGraw-Hill: New York, 1989.
54. Levine, I. N. Quantum Chemistry; 4th ed.; Prentice-Hall, Englewood Cliffs: NJ, 1993.
55. Hehre, W. J.; Radom, L.; Schleyer, P. v. R.; Pople, J. A. Ab Initio Molecular Orbital Theory; Wiley: New York, 1986.
56. Slater, J. C. Quantum Theory of Molecules and Solids; McGraw-Hill: New York, 1974; Vol. 4.
57. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200-1211.
58. Davidson, E. R.; Feller, D. Chem. Rev. 1986, 86, 681-696.
59. Hohenberg, P.; Kohn, W. Phys. Rev. B 1964, 136, 864-871.
60. Kohn, W.; Sham, L. J. Phys. Rev. A 1965, 140, 1133-1138.
61. Becke, A. D. J. Chem. Phys. 1988, 88, 2547-2553.
62. Johnson, B. G.; Gill, P. M. W.; Pople, J. A. J. Chem. Phys. 1993, 95, 5612-5626.
63. Schlegel, H. B. J. Comput. Chem. 1982, 3, 214-218.
64. Pulay, P.; Torok, F. Acta Chim. Acad. Sci. Hung. 1965, 47, 273-279.
65. Keresztury, G.; Jalsovszky, G. J. Mol. Struct. 1971, 10, 304-305.
66. 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.
67. Dupuis, M.; Spangler, D.; Wendoloski, J. J. National Resource for Computations in Chemistry Software Catalog, Program QG01, University of California; Berkeley, CA, 1980.
68. Boatz, J. A.; Gordon, M. S. J. Phys. Chem. 1989, 93, 1819-1826.
69. XMOL, Version 1.3.1, Research Equipment, Inc. dba Minnesota Supercomputer Center, Inc., 1993.
70. Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553-566.
71. Roos, B. O.; Szulkin, M.; Jaszunski, M. Theor. Chim. Acta 1987, 71, 375-384.
72. Shavitt, I. In Advanced Theories and Computational Approaches to the Electronic Structure of Molecules; Dykstra, C. E., Ed.; Reidel: Dordrecht, 1984; pp 185-196.
73. Chipman, D. M.; Liu, R.; Zhou, X.; Pulay, P. J. Chem. Phys. 1994, 100, 5023-5035.
74. Qin, Y.; Wheeler, R. A. Unpublished work.
75. Portalone, G.; Schultz, G.; Domenicano, A.; Hargittai, I. Chem. Phys. Lett. 1992, 197, 482-488.
76. Larsen, N. W. J. Mol. Struct. 1979, 51, 175-190.
77. Hoke, S. H. I.; Sheng, S. Y.; Cooks, R. G.; Hrovat, D. A.; Borden, W. T. J. Am. Chem. Soc. 1994, 116, 4888-4892.
78. Boesch, S. E.; Grafton, A. K.; Wheeler, R. A. J. Phys. Chem. in press.
79. Wheeler, R. A. J. Am. Chem. Soc. 1994, 116, 11048-11051.
80. Schlegel, H. B. J. Chem. Phys. 1986, 84, 4530-4534.
81. Schlegel, H. B. J. Phys. Chem. 1988, 92, 3075-3078.
82. Wang, J.; Becke, A. D.; Smith, V. H. J. J. Chem. Phys. 1995, 102, 3477-3480.
83. Gordy, W. Theory and Applications of Electron Spin Resonance; Wiley-Interscience: New York, 1980.
84. Mulliken, R. S. J. Chem. Phys. 1955, 23, 1833-1840.
85. Mulliken, R. S.; Ermler, W. C. Diatomic Molecules; Academic: New York, 1977.
86. Bader, R. F. W. Atoms in Molecules: A Quantum Theory; Clarendon: Oxford, 1990.
87. Qin, Y.; Wheeler, R. A. J. Chem. Phys. In preparation.
88. Neta, P.; Fessenden, R. W. J. Phys. Chem. 1974, 78, 523-529.
89. Stone, T. J.; Waters, W. A. J. Chem. Soc. 1964, 213-218.
90. Stone, T. J.; Waters, W. A. Proc. Chem. Soc. (London) 1962, 253.
91. Dixon, W. T.; Norman, R. O. C. J. Chem. Soc. 1964, 4857-4860.
92. Dixon, W. T.; Norman, R. O. C. Proc. Chem. Soc. (London) 1963, 97-98.
93. Blom, C. E.; Altona, C. Mol. Phys. 1976, 31, 1377-1391.
94. Pople, J. A.; Schlegel, H. B.; Krishnan, R.; Defrees, D. J.; Binkley, J. S.; Frisch, M. J.; Whiteside, R. A.; Hout, R. F.; Hehre, W. J. Int. J. Quantum Chem. Symp. 1981, 15, 269-279.
95. Pulay, P.; Fogarasi, G.; Pongor, G.; Boggs, J. E.; Vargha, A. J. Am. Chem. Soc. 1983, 105, 7037-7047.
96. Pople, J. A.; Scott, A. P.; Wong, M. W.; Radom, L. Isr. J. Chem. 1993, 33, 345.
97. Rauhut, G.; Pulay, P. J. Phys. Chem. 1995, 99, 3093-3100.
98. Boesch, S. E.; Wheeler, R. A. J. Phys. Chem. 1995, 99, 8125-8134.
99. Cabana, A.; Bachand, J.; Giguere, J. Can. J. Phys. 1974, 52, 1949-1955.