Protonated heme

Chemistry - A European Journal

Volumn 13, Issue 3, 2007, Pages 776-785

  Chiavarino, Barbara ^a   Crestoni, Maria Elisa ^a   Fornarini, Simonetta ^a   Rovira, Carme ^b  

^a SAPIENZA UNIVERSITY OF ROME   (Italy)

^b UNIVERSITY OF BARCELONA   (Spain)

Author keywords

Density functional calculations; FTICR mass spectrometry; Ion molecule reactions; Iron; Molecular dynamics

Indexed keywords

ION EXCHANGE; IONIZATION; IRON; MASS SPECTROMETRY; MOLECULAR DYNAMICS; PROBABILITY DENSITY FUNCTION; SUBSTITUTION REACTIONS;

FTICR MASS SPECTROMETRY; ION-MOLECULE REACTIONS; LIGANDS;

PROTONS;

EID: 33846439769     PISSN: 09476539     EISSN: 15213765     Source Type: Journal    
DOI: 10.1002/chem.200600748     Document Type: Article

References (98)

1. W. Kaim, B. Schwederski, Bioinorganic Chemistry: Inorganic Elements in the Chemistry of Life, Wiley, Chichester, 1994.
2. S. J. Lippard, J. M. Berg, Principles of Bioinorganic Chemistry, University Science Books, Mill Valley, CA, 1994.
3. a) G. Ashkenasy, D. Cahen, R. Cohen, A. Shanzer, A. Vilan, Acc. Chem. Res. 2002, 35, 121-128;
4. b) D. G. Wu, D. Cahen, P. Graf, R. Naaman, A. Nizan, D. Shvarts, Chem. Eur. J. 2001, 7, 1743-1749;
5. c) G. Ashkenasy, A. Ivanisevic, R. Cohen, C. E. Felder, D. Cahen, A. B. Ellis, A. Shanzer, J. Am. Chem. Soc. 2000, 122, 1116-1122;
6. d) E. Katz, V. Heleg-Shabtai, I. Willner, H. Rau, W. Haehnel, Angew. Chem. 1998, 110, 3443-3447;
7. Angew. Chem. Int. Ed. 1998, 37, 3253-3256;
8. e) K.S. Suslick, P. Bhyrappa, J.-H. Chou, M.E. Kosal, S. Nakagaki, D. W. Smithenry, S. R. Wilson, Acc. Chem. Res. 2005, 38, 283-291.
9. G. H. Loew, D. L. Harris, Chem. Rev. 2000, 100, 407-419.
10. B. Meunier, A. Robert, G. Pratviel, J. Bernardou in Porphyrin Handbook, Vol.4, (Eds.: K.M. Radish, K.M. Smith, R. Guilard), Academic Press, San Diego, 2000, pp. 119-187.
11. A. Lombardi, F. Nastri, V. Pavone, Chem. Rev. 2001, 101, 3165-3189.
12. B. Meunier, S. P. de Visser, S. Shaik, Chem. Rev. 2004, 104, 3947-3980.
13. W.-D. Woggon, Acc. Chem. Res. 2005, 38, 127-136.
14. a) C. Li, W. Wu, D. Kumar, S. Shaik, J. Am. Chem. Soc. 2006, 128, 394-395;
15. b) S.P. de Visser, D. Kumar, S. Cohen, R. Shacham, S. Shaik, J. Am. Chem. Soc. 2004, 126, 8362-8363;
16. c) S. P. de Visser, S. Shaik, J. Am. Chem. Soc. 2003, 125, 7413-7424;
17. d) C. M. Bathelt, L. Ridder, A. J. Mulholland, J. N. Harvey, J. Am. Chem. Soc. 2003, 125, 15004-15005;
18. e) S. Shaik, D. Kumar, S.P. de Visser, A. Altun, W. Thiel, Chem. Rev. 2005, 105, 2279-2328.
19. H. Lin, J. C. Schoeneboom, S. Cohen, S. Shaik, W. Thiel, J. Phys. Chem. B 2004, 108, 10083-10088.
20. a) C. Rovira, K. Kunc, J. Hutter, P. Ballone, M. Parrinello, J. Phys. Chem. A 1997, 101, 8914-8925;
21. b) N. Matsuzawa, M. Ata, D.A. Dixon, J. Phys. Chem. 1995, 99, 7698-7706;
22. c) S. Obara, H. Kashiwagi, J. Chem. Phys. 1982, 77, 3155;
23. d) M.-S. Liao, S. Scheiner, J. Comput. Chem. 2002, 23, 1391-1403;
24. e) J.-D. Marechal, G. Barea, F. Maseras, A. Lledos, L. Mouawad, D. Perahia, J. Comput. Chem. 2000, 21, 282-294;
25. f) Y. Zhang, J. Mao, N. Godbout, E. Oldfield, J. Am. Chem. Soc. 2002, 124, 13921-13930;
26. g) M. P. Johansson, D. Sundholm, G. Gerfen, M. Wikstroem, J. Am. Chem. Soc. 2902, 124, 11771-11780;
27. h) H. Hirao, S. Shaik, P.M. Kozlowski, J. Phys. Chem. A 2006, 110, 6091-6099.
28. a) C. Rovira, P. Ballone, M. Parrinello, Chem. Phys. Lett. 1997, 271, 247-250;
29. b) C. Rovira, M. Parrinello, Biophys. J. 2000, 78, 93-100;
30. c) T. Wondimagegn, A. Ghosh, J. Am. Chem. Soc. 2001, 123, 5680-5683;
31. d) A. Ghosh, D. F. Bocian, J. Phys. Chem. 1996, 100, 6363-6367;
32. e) G. B. Richter-Addo, R. A. Wheeler, C. A. Hixson, L. Chen, M. A. Khan, M. K. Ellison, C. E. Schulz, W. R. Scheldt, J. Am. Chem. Soc. 2001, 123, 6314-6326.
33. C. Rovira, M. Parrinello, Chem. Eur. J. 1999, 5, 250-262.
34. a) D. M. A. Smith, M. Dupuis, E. R. Vorpagel, T. P. Straatsma, J. Am. Chem. Soc. 2003, 125, 2711-2717;
35. b) C. Rovira, P. Carloni, M. Parrinello, J. Phys. Chem. B 1999, 103, 7031-7035;
36. c) A. R. Groenhof, M. Swart, A. W. Ehlers, K. Lammertsma, J. Phys. Chem. A 2005, 109, 3411-3417;
37. d) A. S. Galstyan, S. D. Zariæ, E.-W. Knapp, J. Biol. Inorg. Chem. 2005, 10, 343-354;
38. e) K. P. Jensen, U. Ryde, ChemBioChem 2003, 4, 413-424;
39. f) J. M. Ugalde, B. Dunietz, A. Dreuw, M. Head-Gordon, R. J. Boyd, J. Phys. Chem. A 2004, 108, 4653-4657.
40. a) S. Franzen, Proc. Natl. Acad. Sci. USA 2002, 99, 16754-16759;
41. b) D. P. Linder, K. R. Rodgers, J. Banister, G. R. A. Wyllie, M. K. Ellison, W. R. Scheidt, J. Am. Chem. Soc. 2004, 126, 14136-14148;
42. c) D. P. Linder, K. R. Rodgers, Inorg. Chem. 2005, 44, 1367-1380;
43. d) N. J. Silvernail, A. Roth, C. E. Shulz, B. C. Noll, W. R. Scheidt, J. Am. Chem. Soc. 2005, 127, 14422-14433;
44. e) K. P. Jensen, U. Ryde, J. Biol. Chem. 2004, 279, 14561-14569;
45. f) D. D. Klug, M. Z. Zgierski, J. S. Tse, Z. Liu, J. R. Kincaid, K. Czarnecki, R. J. Hemley, Proc. Natl. Acad. Sci. USA 2002, 99, 12526-12530;
46. g) I. V. Novozhilova, P. Coppens, J. Lee, G. B. Richter-Addo, K. A. Bagley, J. Am. Chem. Soc. 2006, 128, 2093-2104.
47. a) D. P. Ridge in Unimolecular and Bimolecular Reaction Dynamics (Eds.: C.Y. Ng, T. Baer, I. Powis), Wiley, Chichester, 1994, Chapter 7, pp. 337-370;
48. b) D. P. Ridge in Fundamentals and Applications of Gas Phase ion Chemistry (Ed.: K. R. Jennings), Kluwer, Dordrecht, 1999, pp. 475-476.
49. a) K. K. Irikura, J. L. Beauchamp, J. Am. Chem. Soc. 1991, 113, 2767-2768;
50. b) S. Kazazic, L. Klasinc, S. P. McGlynn, D. Srzic, M. G. H. Vicente, J. Phys. Chem. A 2004, 108, 10997-11000.
51. Y. Shen, U. Ryde, Chem. Eur. J. 2005, 11, 1549-1564.
52. a) O. Chen, S. Groh, A. Liechty, D. P. Ridge, J. Am. Chem. Soc. 1999, 121, 11910-11911;
53. b) L. A. Hayes, A.M. Chappell, E. E. Jellen, V. Ryzhov, Int. J. Mass Spectrom. 2003, 227, 111-120;
54. c) F. Angelelli, B. Chiavarino, M. E. Crestoni, S. Fornarini, J. Am. Soc. Mass Spectrom. 2005, 16, 589-598.
55. V. A. Pashynska, H. Van den Heuvel, M. Claeys, M. V. Kosevich, J. Am. Soc. Mass Spectrom. 2004, 15, 1181-1190.
56. Y. T. Li, Y. L. Hsieh, J. D. Henion, B. Ganem, J. Am. Soc. Mass Spectrom. 1993, 4, 631-637.
57. J. M. Wells, G. E. Reid, B. J. Engel, P. Pan, S. A. McLuckey, J. Am. Soc. Mass Spectrom. 2001, 12, 873-876.
58. F. He, C. L. Hendrickson, A. G. Marshall, J. Am. Soc. Mass Spectrom. 2000, 11, 120-126.
59. a) P. Ausloos, S. G. Lias, J. Am. Chem. Soc. 1981, 103, 3641 - 3647;
60. b) C. H. DePuy, V. M. Bierbaum, Acc. Chem. Res. 1981, 14, 146-153.
61. S. G. Lias, J. Phys. Chem. 1984, 88, 4401-4407.
62. a) C. Lifshitz, Int. J. Mass Spectrom. 2004, 234, 63-70;
63. b) Z. Zhang, S. Guan, A. G. Marshall, J. Am. Soc. Mass Spectrom. 1997, 8, 659-670.
64. a) M. K. Green, C. B. Lebrilla, Mass Spectrom. Rev. 1997, 16, 53-71;
65. b) J. C. Jurchen, R. E. Cooper, E. R. Williams, J. Am. Soc. Mass Spectrom. 2003, 14, 1477-1487;
66. c) E. H. Gur, L. J. de Koning, N. M. M. Nibbering, J. Am. Soc. Mass Spectrom. 1995, 6, 466-477.
67. E. P. Hunter, S. G. Lias in NIST Chemistry Webbook, NIST Standard Reference Database Number 69 (Eds. : P. J. Linstrom, W. G. Mallard), National Institute of Standards and Technology, Gaithersburg, MD, 2003, http://webbook.nist.gov.
68. a) S. Campbell, M. T. Rodgers, E. M. Marzluff, J. L. Beauchamp, J. Am. Chem. Soc. 1995, 117, 12840-12854;
69. b) X. Cheng, C. Fenselau, Int. J. Mass Spectrom. Ion Processes 1992, 122, 109-119.
70. T. Su, W. J. Chesnavich, J. Chem. Phys. 1982, 76, 5183-5185.
71. N. Z. Shen, R. M. Pope, D. V. Dearden, Int. J. Mass Spectrom. 2000, 196, 639-652.
72. E. D. Nelson, R. Li, H. I. Kenttämaa, Int. J. Mass Spectrom. 1999, 185/186/187, 91-96.
73. a) R. Car, M. Parrinello, Phys. Rev. Lett. 1985, 55, 2471-2474;
74. b) CPMD program, Copyright IBM, 1990-2003, Copyright MPI für Festkörperforschung, Stuttgart, 1997-2001, http://www.cpmd.org;
75. c) D. Marx, J. Hutter, Ab Initio Molecular Dynamics: Theory and Implementation in Modern Methods and Algorithms of Quantum Chemistry (Ed.: J. Grotendorst), John von Neumann Institute for Computing, Julich, Germany, 2000, 301-409;
76. d) P. Carloni, U. Rothlisberger, M. Parrinello, Acc. Chem. Res. 2002, 35, 455-464.
77. V. Q. Nguyen, F. Tureèek, J. Mass Spectrom. 1996, 31, 1173-1184.
78. a) M. Bühl, S. Grigoleit, Organometallics 2005, 24, 1516-1527;
79. b) M. J. Mayor-Lopez, H. P. Lüthi, H. Koch, P. Y. Morgantini, J. Weber, J. Chem. Phys. 2000, 113, 8009-8014;
80. c) A. Irigoras, J. M. Mercero, I. Silanes, J. M. Ugalde, J. Am. Chem. Soc. 2001, 123, 5040-5043.
81. a) M. P. Johansson, D. Sundholm, G. Gerfen, M. Wikström, J. Am. Chem. Soc. 2002, 124, 11771-11780;
82. b) F. A. Walker, Coord. Chem. Rev. 1999, 185-186, 471-534.
83. P. Chaudhuri, C. N. Verani, E. Bill, E. Bothe, T. Weyhermüller, K. Wieghardt, J. Am. Chem. Soc. 2001, 123, 2213-2223.
84. a) P.C. Ford, L. E. Laverman, Coord. Chem. Rev. 2005, 249, 391-403;
85. b) M. Hoshino, L. E. Laverman, P. C. Ford, Coord. Chem. Rev. 1999, 187, 75-102.
86. F. He, C. L. Hendrickson, A. G. Marshall, J. Am. Soc. Mass Spectrom. 2000, 11, 120-126.
87. a) V. A. Anicich, J. Phys. Chem. Rrf. Data 1993, 22, 1469-1569;
88. b) J. E. Bartmess, R. M. Georgiadis, Vacuum 1983, 33, 149-153.
89. J. W. Gauthier, T. R. Trautman, D. B. Jacobson, Anal. Chim. Acta 1991, 246, 211-225.
90. M. Troullier, J. L. Martins, Phys. Rev. B 1991, 43, 1993-2006.
91. S. G. Louie, S. Froyen, M. L. Cohen, Phys. Rev. B 1982, 26, 1738-1742.
92. a) A. D. Becke, J. Chem. Phys. 1986, 84, 4524-4529;
93. b) J. P. Perdew, Phys. Rev. B 1986, 33, 8822-8824.
94. a) B. Delley, Physica B 1991, 172, 185-193;
95. b) N. Matsuzawa, M. Ata, D. A. Dixon, J. Phys. Chem. 1995, 99, 7698-7706.
96. M.-S. Liao, S. Schemer, J. Chem. Phys. 2002, 116, 3635-3645.
97. D. A. Scherlis, D. A. Estrin, Int. J. Quantum Chem. 2001, 87, 158-166.
98. W. Humphrey, A. Dalke, K. Schulten, J. Mol. Graphics 1996, 14, 33-38.