Quantum chemistry studies of glycine-H2O2 complexes

Journal of Physical Chemistry B

Volumn 108, Issue 52, 2004, Pages 20388-20396

  Tian, Shan Xi ^a  

^a UNIVERSITY OF SCIENCE AND TECHNOLOGY OF CHINA   (China)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; BYPRODUCTS; CARBON DIOXIDE; CELLS; COMPLEXATION; HYDROGEN BONDS; MOLECULAR DYNAMICS; NUCLEIC ACIDS; QUANTUM THEORY;

ENERGY CHANGE; INTERACTION ENERGY; NATURAL BOND ORBITAL (NBO); QUANTUM CHEMISTRY;

PROTEINS;

EID: 11344256519     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp047379m     Document Type: Article

References (56)

1. Glass, W. A., Varma, M. N., Eds. Physical and Chemical Mechanism in Molecular Radiation Biology; Plenum Press: New York, 1991.
2. Varma, S. D.; Devamanoharan, P. S. Free Radical Res. Commun. 1991, 14, 125.
3. Dizdaroglu, M.; Nackerdien, Z.; Chao, B. C.; Gajewski, E.; Rao, G. Arch. Biochem. Biophys. 1991, 285, 388.
4. Gould, I. R.; Kollman, P. A. J. Am. Chem. Soc. 1994, 116, 2493.
5. Schoone, K.; Smets, J.; Houben, L.; Vanbael, M. K.; Adamowicz, L.; Maes, G. J. Phys. Chem. A 1998, 102, 4863.
6. Dobado, J. A.; Molina, J. J. Phys. Chem. A 1999, 103, 4755.
7. Wysokiñski, R.; Michalska, D.; Bieñko, D. C.; Zeegers-Huyskens, T. J. Phys. Chem. A 2003, 107, 8730.
8. Serra, M. A.; Dorner, B. K.; Silver, M. E. Acta Crystallogr. C 1992, 48, 1957.
9. (a) Dobado, J. A.; Molina, J. J. Phys. Chem. 1993, 97, 7499.
10. (b) Mo, O.; Yañez, M.; Rozas, I.; Elguero, J. J. Chem. Phys. 1994, 100, 2871.
11. (c) Dobado, J. A.; Molina, J. J. Phys. Chem. 1994, 98, 1819.
12. (d) Dobado, J. A.; Molina, J. J. Phys. Chem. 1994, 98, 7819.
13. (e) Dobado, J. A.; Molina, J.; Portal, D. J. Phys. Chem. A 1998, 102, 778.
14. (a) Berger, P.; Vel Leitner, K. N.; Doré, M.; Legube, B. Water Res. 1999, 33, 433, and references therein.
15. (b) Galano, A.; Alvarez-Idaboy, J. R.; Montero, L. A.; Vivier-Bunge, A. J. Comput. Chem. 2001, 22, 1138.
16. Duguet, J. P.; Brodard, E.; Dussert, B.; Mallevialle, J. Ozone Sci. Eng. 1985, 7, 105.
17. (a) Schubert, J.; Wilmer, J. W. Free Radical Biol. Med. 1991, 11, 545.
18. (b) Alvarez-Idaboy, J. R.; Mora-Diez, N.; Boyd, R. J.; Vivier-Bunge, A. J. Am. Chem. Soc. 2001, 123, 2018.
19. (c) Smith, I. W. M.; Ravishankara, A. R. J. Phys. Chem. A 2002, 92, 5347.
20. (a) Jeffrey, G. A. An Introduction to Hydrogen Bonding; Oxford University Press: New York, 1997.
21. (b) Desiraju, G. R.; Steiner, T. The Weak Hydrogen Bond in Structural Chemistry and Biology; Oxford University Press: New York, 1999.
22. Steiner, T. Angew. Chem., Int. Ed. 2002, 41, 48.
23. Guerra, C. F.; Bickelhaupt, F. M.; Snijders, E. J. J. Am. Chem. Soc. 2000, 122, 4117, and references therein.
24. For examples: (a) Brustolon M.; Chis, V.; Maniero, A. L.; Brunel, L.-C. J. Phys. Chem. A 1997, 101, 4887. (b) Rega, N.; Cossi, M.; Barone, V. J. Am. Chem. Soc. 1997, 119, 12962. (c) Gutowski, M.; Skurski, P.; Simons, J. J. Am. Chem. Soc. 2000, 122, 10159. (d) Bonifacic, M.; Stefanic, I.; Hug, G. L.; Armstrong, D. A.; Asmus, K.-D. J. Am. Chem. Soc. 1998, 120, 9930. (e) Yu, D.; Rauk, A.; Armstrong, D. A. J. Am. Chem. Soc. 1995, 117, 1789.
25. For examples: (a) Brustolon M.; Chis, V.; Maniero, A. L.; Brunel, L.-C. J. Phys. Chem. A 1997, 101, 4887. (b) Rega, N.; Cossi, M.; Barone, V. J. Am. Chem. Soc. 1997, 119, 12962. (c) Gutowski, M.; Skurski, P.; Simons, J. J. Am. Chem. Soc. 2000, 122, 10159. (d) Bonifacic, M.; Stefanic, I.; Hug, G. L.; Armstrong, D. A.; Asmus, K.-D. J. Am. Chem. Soc. 1998, 120, 9930. (e) Yu, D.; Rauk, A.; Armstrong, D. A. J. Am. Chem. Soc. 1995, 117, 1789.
26. For examples: (a) Brustolon M.; Chis, V.; Maniero, A. L.; Brunel, L.-C. J. Phys. Chem. A 1997, 101, 4887. (b) Rega, N.; Cossi, M.; Barone, V. J. Am. Chem. Soc. 1997, 119, 12962. (c) Gutowski, M.; Skurski, P.; Simons, J. J. Am. Chem. Soc. 2000, 122, 10159. (d) Bonifacic, M.; Stefanic, I.; Hug, G. L.; Armstrong, D. A.; Asmus, K.-D. J. Am. Chem. Soc. 1998, 120, 9930. (e) Yu, D.; Rauk, A.; Armstrong, D. A. J. Am. Chem. Soc. 1995, 117, 1789.
27. For examples: (a) Brustolon M.; Chis, V.; Maniero, A. L.; Brunel, L.-C. J. Phys. Chem. A 1997, 101, 4887. (b) Rega, N.; Cossi, M.; Barone, V. J. Am. Chem. Soc. 1997, 119, 12962. (c) Gutowski, M.; Skurski, P.; Simons, J. J. Am. Chem. Soc. 2000, 122, 10159. (d) Bonifacic, M.; Stefanic, I.; Hug, G. L.; Armstrong, D. A.; Asmus, K.-D. J. Am. Chem. Soc. 1998, 120, 9930. (e) Yu, D.; Rauk, A.; Armstrong, D. A. J. Am. Chem. Soc. 1995, 117, 1789.
28. For examples: (a) Brustolon M.; Chis, V.; Maniero, A. L.; Brunel, L.-C. J. Phys. Chem. A 1997, 101, 4887. (b) Rega, N.; Cossi, M.; Barone, V. J. Am. Chem. Soc. 1997, 119, 12962. (c) Gutowski, M.; Skurski, P.; Simons, J. J. Am. Chem. Soc. 2000, 122, 10159. (d) Bonifacic, M.; Stefanic, I.; Hug, G. L.; Armstrong, D. A.; Asmus, K.-D. J. Am. Chem. Soc. 1998, 120, 9930. (e) Yu, D.; Rauk, A.; Armstrong, D. A. J. Am. Chem. Soc. 1995, 117, 1789.
29. (a) Perutz, M. F.; Fermi, G.; Abraham, D. J.; Poyart, C.; Bursaux, E. J. Am. Chem. Soc. 1986, 108, 1064.
30. (b) Engh, R. A.; Brandstetter, H.; Sucher, G.; Eichinger, A.; Baumann, I.; Bode, W. Structure 1996, 4, 1353.
31. (a) Morokuma, K. Chem. Phys. 1971, 55, 1236.
32. (b) Kitaura, K.; Morakuma, K. Int. J. Quantum Chem. 1976, 10, 325.
33. Reed, A.; Curtiss, L. A.; Weinhold, F. Chem. Rev. 1988, 88, 899.
34. (a) Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
35. (b) Lee, C. T.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
36. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Baboul, A. G.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. GAUSSIAN 98; Gaussian, Inc.: Pittsburgh, PA, 1998.
37. (a) Chandra, A. K.; Nguyen, M. T.; Zeegers-Huyskens, T. J. Chem. Soc., Faraday Trans. 1998, 94, 1277.
38. (b) Hocquet, A.; Leulliot, N.; Ghomi, M. J. Phys. Chem. B 2000, 104, 10934.
39. (c) Gaigeot, M. P.; Leulliot, N.; Ghomi, M.; Jobic, H.; Bouloussa, O.; Coulombeau, C. Chem. Phys. 2000, 261, 217.
40. (d) Simon, S.; Sodupe, M.; Bertain, J. J. Phys. Chem. A 2002, 106, 5397.
41. (e) Bertain, J. Rodriguez-Santiago, L.; Bodupe, M. J. Phys. Chem. B 1999, 103, 2310.
42. Kurinovich, M. A.; Lee, J. K. J. Am. Chem. Soc. 2000, 122, 6258.
43. Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553.
44. Glendening, E. D.; Reed, A. E.; Carpenter, J. E.; Weinhold, F. NBO Version 4.0.
45. Bader, R. F. W. Atoms in Molecules: A Quantum Theory, Clarendon: Oxford, 1990.
46. Gilli, G.; Bellucci, F.; Ferretti, F.; Gilli, P. J. Am. Chem. Soc. 1989, 111, 1023.
47. Hobza, P.; Havlas, Z. Chem. Rev. 2000, 100, 4253.
48. Reed, A. E.; Weinhold, F.; Curtiss, L. A.; Pochatko, D. J. Chem. Phys. 1986, 84, 5687.
49. The worse linear fit in ref 7 was due to the mixed vibrational frequencies discussed in ref 7, also pointed out in Figure 6a of this paper.
50. (a) Bytheway, I.; Chandler, G. S.; Figgs, B. N. Acta Crystallogr. A 2002, 58, 451.
51. (b) Galvez, O.; Gomez, P. C.; Pacios, L. F. J. Chem. Phys. 2003, 118, 4878.
52. Koch, U.; Popelier, P. L. A. J. Phys. Chem. 1995, 99, 9747.
53. (a) Alkorta, I.; Elguero, J. J. Am. Chem. Soc. 2002, 124, 1488.
54. (b) Grabowski, S. J. J. Phys. Chem. A 2001, 105, 10739.
55. Bondi, A. J. Phys. Chem. 1964, 68, 441.
56. Mulliken, R. S. J. Phys. Chem. 1952, 56, 295.