Vibrational spectra of lumazine in water at pH 2-13: An initio calculation and FTIR/Raman spectra

Journal of Physical Chemistry B

Volumn 107, Issue 9, 2003, Pages 2139-2155

  Hemann, Craig ^a   Ilich, Predrag ^b   Hille, Russ ^a  

^a OHIO STATE UNIVERSITY   (United States)

^b LORAS COLLEGE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; DIELECTRIC MATERIALS; FOURIER TRANSFORM INFRARED SPECTROSCOPY; IONIZATION; MOLECULAR STRUCTURE; ORGANIC COMPOUNDS; PH EFFECTS; PROBABILITY DENSITY FUNCTION; RAMAN SPECTROSCOPY; SOLUTIONS; WATER;

LUMAZINE; SPHERICAL CAVITY MODEL; VIBRATIONAL ENERGY; VIBRATIONAL SPECTRA;

MOLECULAR VIBRATIONS;

EID: 0344089282     PISSN: 10895647     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp026293v     Document Type: Article

References (44)

1. Davis, M. D.; Olson, J. S.; Palmer, G. J. J. Biol. Chem. 1982, 257, 14730.
2. Davis, M. D.; Olson, J. S.; Palmer, G. J. J. Biol. Chem. 1984, 259, 3526.
3. Kim, J. H.; Ryan, M. G.; Knaut, H.; Hille, R. J. Biol. Chem. 1996, 271, 6771.
4. Oertling, W. A.; Hille, R. J. Biol. Chem. 1990, 265, 17446.
5. Willis, L. J.; Loehr, T. M. Biochemistry 1984, 24, 2768.
6. Using excitation outside of the 290-550 nm region avoids interference due to vibrational modes of the protein matrix and the other chromophores of xanthine oxidase, two Fe/S clusters of the spinach ferrodoxin variety and one flavin adenine dinucleotide per enzyme subunit.
7. Ilich, P.; Hemann, C. F.; Hille, R. J. Phys. Chem. B 1997, 101, 10923.
8. Barnes, A. J.; Stuckey, M. A.; Le Gall, L. Spectrochim. Acta 1984, 40A, 419.
9. Szczesniak, M.; Nowak, M. J.; Rostkowska, H.; Szczepaniak, K.; Person, W. B.; Shugar, D. J. Am. Chem. Soc. 1983, 105, 5969.
10. Maltese, M.; Passerini, S.; Nunziante-Cesaro, S.; Dobos; Harsanyi, L. J. Mol. Struct. 1984, 116, 49.
11. Graindourze, M.; Smets, J.; Zeergers-Huyskens, T.; Maes, G. J. Mol. Struct. 1990, 222, 345.
12. Les, A.; Adamowicz, L.; Nowak, M. J.; Lapinski, L. Spectrochim. Acta 1992, 48A, 1385.
13. Ivanov, A. Yu; Plokhotnichenko, A. M.; Radchenko, E. D.; Sheina G. G.; Blagoi, Yu. P. J. Mol. Struct. 1995, 372, 91.
14. Kirkwood, J. G. J. Chem. Phys. 1934, 2, 351.
15. Onsager, L. J. Am. Chem. Soc. 1936, 58, 1486.
16. Beens, H.; Weller, A. Chem. Phys. Lett. 1969, 3, 666.
17. Wong, M. W.; Wiberg, K. B. J. Chem. Phys. 1991, 95, 8991.
18. Foresman, J. B.; Keith, T. A.; Wiberg, K. B.; Snoonian, J.; Frisch, M. J. J. Phys. Chem. 1996, 100, 16098.
19. Wiberg, K. B.; Rablen, P. R.; Rush, D. J.; Keith, T. A. J. Am. Chem. Soc. 1995, 117, 4261 and references therein.
20. Frish, M. J.; Frisch, Ae.; Foresman, J. B. Gaussian 94 User's Reference; Gaussian, Inc.: Pittsburgh, PA, 1994-1995; pp 144-146.
21. Albert, A.; Brown, D. J.; Cheeseman, G. J. Chem. Soc. 1951 474.
22. Gutfreund, H. Enzymes: Physical Principles; John Wiley and Sons: New York, 1977; p 173.
23. Kohn, W.; Becke, A. D.; Parr, R. G. J. Phys. Chem. 1996, 100, 12974.
24. Andzelm, J.; Wimmer, E. J. Phys. Chem. 1992, 96, 1280.
25. Johnson, B. G.; Gill, P. M. W.; Pople, J. A. J. Phys. Chem. 1993, 98, 5612.
26. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
27. Becke, A. D. Phys. Rev. 1988, A38, 3098.
28. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. 1988, 37B, 785.
29. Clark, T.; Chandrasekhar, J.; Spitznagel, G. W.; Schleyer, P. v R. J. Comput. Chem. 1983, 4, 293.
30. Ditchfield, R.; Hehre, W. J.; Pople, J. A. J. Chem. Phys. 1971, 54, 724.
31. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; 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. P.; Head-Gordon, M.; Gonzalez, C.; Pople J. A. Gaussian 94, revision C.3; Gaussian, Inc.; Pittsburgh, PA, 1995.
32. Dewar, M. J. S.; Zoebisch, E. G.; Healy, E. F.; Stewart, J. J. P. J. Am. Chem. Soc. 1985, 107, 3902.
33. Dewar, M. J. S.; Thiel, W. J. J. Am. Chem. Soc. 1977, 99, 4899.
34. (a) Stewart, J. J. P. J. Comput. Chem. 1989, 10, 209.
35. (b) Stewart, J. J. P. J. Comput. Chem. 1989, 10, 221.
36. Kurinovich, M. A.; Lee, J. K. J. Am. Chem. Soc. 2002, 122, 6258.
37. Michaud, A. L.; Herrick, J. A.; Duplain, J. E.; Manson, J. L.; Hemann, C.; Ilich, P.; Donohoe, R. J.; Hille, R.; Oertling, W. A. Biospectroscopy 1998, 4, 235.
38. Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S. J.; Windus, T. L., Dupuis, M.; Montgomery, J. A. J. Comput. Chem. 1993, 14, 1347.
39. Xidos, J. D.; Li, J.; Zhu, T.; Hawkins, G. D.; Chuang, Y.-Y.; Fast, P. L.; Liotard, D. A.; Rinaldi, D.; Cramer, C. J.; Truhlar, D. G. GAMESOL, version 3.0; University of Minnesota: Minneapolis, 2001, based on GAMESS (ref 37).
40. Brown, D. J. In Fused Pyrimidines. Part Three, Pteridines; Taylor, E. C., Ed.; John Wiley & Sons: New York, 1988.
41. Rauhut, G.; Pulay, P. J. Phys. Chem. 1995, 99, 3093.
42. Martin, J. M. L.; El-Yazal, J.; Francois, J.-P. J. Phys. Chem. 1996, 100, 15358.
43. Hurst, J. K.; Wormell, P.; Backsay, G. B.; Lacey, A. R. J. Phys. Chem. A 2000, 104, 7386.
44. Albert, A. Biochem. J. 1953, 54, 646.