Density-functional studies on the structure and vibrational spectra of transient intermediates of p-benzoquinone

Journal of Physical Chemistry A

Volumn 101, Issue 24, 1997, Pages 4449-4459

  Mohandas, Pothukattil ^a   Umapathy, Siva ^a  

^a INDIAN INSTITUTE OF SCIENCE   (India)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000399015     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9701597     Document Type: Article

References (85)

1. Hess, B. A., Jr.; Schaad, L. J.; Carsky, P.; Zahradnik, R. Chem. Rev. 1986, 86, 709.
2. Paar, R. G.; Yang, W. Density-Functional Theory of Atoms and Molecules; Oxford University Press: New York, 1989.
3. Jones, R. O.; Gunnarsson, O. Rev. Mod. Phys. 1989, 61, 689.
4. Labanowski, J. K., Andzelm, J., Eds. Density-Functional Methods in Chemistry; Springer-Verlag: New York, 1991.
5. Ziegler, T. Chem. Rev. 1991, 91, 651.
6. Andzelm, J.; Wimmer, E. J. Chem. Phys. 1992, 96, 1280.
7. Johnson, B. G.; Gill, P. M. W.; Pople, J. A. J. Chem. Phys. 1993, 98, 5612.
8. Rauhut, G.; Pulay, P. J. Phys. Chem. 1995, 99, 3093.
9. Rauhut, G.; Pulay, P. J. Am. Chem. Soc. 1995, 117, 4167.
10. Martin, J. M. L.; El-Yazal, J.; Francois, J. P. Chem. Phys. Lett. 1995, 242, 571.
11. Boesch, S. E.; Wheeler, R. A. J. Phys. Chem. 1995, 99, 8125.
12. Nonella, M.; Tavan, P. Chem. Phys. 1995, 199, 19.
13. Nonella, M.; Brandli, C. J. Phys. Chem. 1996, 100, 14549.
14. Nonella, M. J. Mol. Struct. (THEOCHEM) 1996, 362, 7.
15. Kozlowski, P. M.; Jarzecki, A. A.; Pulay, P. J. Phys. Chem. 1996, 100, 7007.
16. Wong, M. W. Chem. Phys. Lett. 1996, 256, 391.
17. El-Azhary, A. A.; Suter, H. U. J. Phys. Chem. 1996, 100, 15056.
18. Scott, A. P.; Radom, L. J. Phys. Chem. 1996, 100, 16502.
19. Morton, R. A., Ed. Biochemistry of Quinones; Academic Press: New York, 1965.
20. Patai, S., Ed. The Chemistry of Quinonoid Compounds; Wiley: New York, 1974.
21. Berger, S.; Hertl, P.; Rieker, A. Chem. Quinanoid Compd. 1988, 2, 39.
22. Trotter, J. Acta Crystallogr. 1960, 13, 86.
23. Hagen, K.; Hedberg, K. J. Chem. Phys. 1973, 59, 158.
24. Chipman, D. M.; Prebenda, M. F. J. Phys. Chem. 1986, 90, 5557.
25. Liu, R.; Zhou, X.; Pulay, P. J. Phys. Chem. 1992, 96, 4255.
26. Yamakita, Y.; Tasumi, M. J. Phys. Chem. 1995, 99, 8524.
27. Zhao, X.; Imahori, H.; Zhan, C. G.; Mizutani, Y.; Sakata, Y.; Kitagawa, T. Chem. Phys. Lett., in press.
28. Stammreich, H.; Forneris, R. Z. Naturforsch. 1952, 7A, 756.
29. Anno, T.; Sado, A. Bull. Chem. Soc. Jpn. 1958, 31, 734.
30. Davies, M.; Prichard, F. E. Trans. Faraday Soc. 1963, 59, 1248.
31. Becker, E. D.; Charney, E.; Anno, T. J. Chem. Phys. 1965, 42, 942.
32. Anno, T. J. Chem. Phys. 1965, 42, 932.
33. Palmo, K.; Pietila, L. O.; Mannfors, B.; Karonen, A.; Stenman, F. J. Mol. Spectrosc. 1983, 100, 368.
34. Pietila, L. O.; Palmo, K.; Mannfors, B. J. Mol. Spectrosc. 1985, 112, 104.
35. Pietila, L. O.; Palmo, K.; Mannfors, B. J. Mol. Spectrosc. 1986, 116, 1.
36. Becker, E. D. J. Phys. Chem. 1991, 95, 2818.
37. Tripathi, G. N. R. J. Chem. Phys. 1981, 74, 6044.
38. Tripathi, G. N. R.; Schuler, R. H. J. Chem. Phys. 1982, 78, 2139.
39. Schuler, R. H.; Tripathi, G. N. R.; Prebenda, M. F.; Chipman, D. M. J. Phys. Chem. 1983, 87, 5357.
40. Schuler, R. H.; Tripathi, G. N. R.; Prebenda, M. F.; Chipman, D. M. J. Phys. Chem. 1983, 87, 3101.
41. Tripathi, G. N. R.; Sun, Q.; Schuler, R. H. Chem. Phys. Lett. 1989, 156, 51.
42. Beck, S. M.; Brus, L. E. J. Am. Chem. Soc. 1982, 104, 1103.
43. Beck, S. M.; Brus, L. E. J. Am. Chem. Soc. 1982, 104, 4789.
44. Rossetti, R.; Beck, S. M.; Brus, L. E. J. Phys. Chem. 1983, 87, 3058.
45. Hester, R. E.; Williams, K. P. J. J. Chem. Soc., Faraday Trans. 2 1982, 78, 573.
46. Clark, B. R.; Evans, D. H. J. Electroanal. Chem. 1976, 69, 181.
47. Bauscher, M.; Mantele, W. J. Phys. Chem. 1992, 96, 11101.
48. Neta, P.; Fessenden, R. W. J. Phys. Chem. 1974, 78, 523.
49. Prabhananda, B. S. J. Chem. Phys. 1983, 79, 5752.
50. Kimura, K.; Yoshinaga, K.; Tsubomura, H. J. Phys. Chem. 1967, 71, 4485.
51. Gilando, A.; Zanon, I.; Bozio, R.; Cesare, P. J. Chem. Phys. 1978, 68, 22.
52. Wheeler, R. A. J. Phys. Chem. 1993, 97, 1533.
53. Tripathi, G. N. R.; Schuler, R. H. J. Phys. Chem. 1987, 91, 5881.
54. Pople, J. A.; Schlegel, H. B.; Krishnan, R.; Defrees, D. J.; Binkly, J. S.; Frisch, M. J.; Whiteside, R. A.; Hout, R. F.; Hehre, W. J. Int. J. Quantum Chem. 1981, S15, 269.
55. Mordzinski, A.; Kownacki, K.; Les, A.; Oyler, N. A.; Adamowicz, L.; Langkilde, F. W.; Wilbrandt, R. J. Phys. Chem. 1994, 98, 5212.
56. Armstrong, D. R.; Clarkson, J.; Smith, W. E. J. Phys. Chem. 1995, 99, 17825.
57. Ohrstrom, L.; Michaud-Soret, I. J. Am. Chem. Soc. 1996, 118, 3283.
58. Jas, G. S.; Wan, C.; Kuczera, K.; Johnson, C. K. J. Phys. Chem. 1996, 100, 11857.
59. Keszthelyi, T.; Wilbrandt, R. J. Mol. Struct. 1996, 379, 211.
60. Keszthelyi, T.; Wilbrandt, R.; Bally, T. J. Phys. Chem. 1996, 100, 16843.
61. Keszthelyi, T.; Wilbrandt, R.; Bally, T.; Roulin, J. L. J. Phys. Chem. 1996, 100, 16850.
62. Qin, Y.; Wheeler, R. A. J. Phys. Chem. 1996, 100, 10554.
63. Handy, N. C.; Murray, C. W.; Amos, R. D. J. Phys. Chem. 1993, 97, 4392.
64. Berces, A.; Ziegler, T. Chem. Phys. Lett. 1993, 203, 592.
65. Langhoff, S. R. J. Phys. Chem. 1996, 100, 2819.
66. Qin, Y.; Wheeler, R. A. J. Chem. Phys. 1995, 102, 1689.
67. Furuya, K.; Torii, H.; Furukawa, Y.; Tasumi, M. Chem. Lett. 1996, 913.
68. O'Malley, P. J.; Collins, S. J. Chem. Phys. Lett. 1996, 259, 296.
69. Hohenberg, P.; Kohn, W. Phys. Rev. B 1964, 136, 864.
70. Kohn, W.; Sham, L. J. Phys. Rev. A 1965, 140, 1133.
71. Slater, J. C. Quantum Theory of Molecules and Solids, Vol. 4: The Self-Consistent Field for Molecules and Solids; McGraw-Hill: New York, 1974.
72. Becke, A. D. Phys. Rev. A 1988, 38, 3098.
73. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
74. Perdew, J. P. Phys. Rev. B 1986, 33, 8822.
75. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
76. Miehlich, B.; Savin, A.; Stoll, H.; Preuss, H. Chem. Phys. Lett. 1989, 157, 200.
77. Perdew, J. P.; Wang, Y. Phys. Rev. B 1992, 45, 13244.
78. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
79. Becke, A. D. J. Chem. Phys. 1993, 98, 1372.
80. Stevens, P. J.; Devlin, F. J.; Chablowski, C. F.; Frisch, M. J. J. Phys. Chem. 1994, 98, 11623.
81. Perdew, J. P.; Zunger, A. Phys. Rev. B 1981, 23, 5048.
82. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Peterson, 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.; Gonperts, 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. Gaussian 94, Revision C.2.; Gaussian Inc.: Pittsburgh, PA, 1995.
83. Schlegel, H. B. J. Comput. Chem. 1982, 3, 214.
84. Sundius, T. MOLVIB. Calculation of Harmonic Force Fields and Vibrational Modes of Molecules, QCPE 1991, QCMP 103.
85. NMODES is a package developed in our laboratory which gives normal modes and potential energy distributions in internal coordinates. Since the program generates internal coordinate definitions and other necessary informations automatically, Gaussian output file can be directly used as the input without any modifications. This package can be used to calculate isotopic frequencies and also to facilitate a visual inspection of the normal modes. NMODES can be run on IBM compatible personal computers as well as main frame computers.