Theoretical insights into the mechanism of carbon monoxide (CO) release from co-releasing molecules

Chemistry - A European Journal

Volumn 18, Issue 30, 2012, Pages 9267-9275

  Vummaleti, Sai Vikrama Chaitanya ^a   Branduardi, Davide ^a   Masetti, Matteo ^b   De Vivo, Marco ^a   Motterlini, Roberto ^a   Cavalli, Andrea ^a,b  

^a ISTITUTO ITALIANO DI TECNOLOGIA   (Italy)

^b UNIVERSITY OF BOLOGNA   (Italy)

Author keywords

CO release; density functional calculations; kinetics; ligand effects; natural bond orbitals

Indexed keywords

BOND DISSOCIATION ENERGIES; DISSOCIATION ENERGIES; DONOR-ACCEPTOR INTERACTION; EXCHANGE REACTION; LIGAND EFFECT; LIGAND EXCHANGE REACTIONS; NATURAL BOND ORBITAL; NATURAL BOND ORBITAL ANALYSIS; NUCLEOPHILIC ATTACK; PUTATIVE LIGANDS; STABILIZATION ENERGY; VACANT SITES;

CARBON MONOXIDE; CHARGE TRANSFER; CHEMICAL BONDS; DENSITY FUNCTIONAL THEORY; ENZYME KINETICS; EXPERIMENTS; LIGANDS; MOLECULES; STABILIZATION; STOICHIOMETRY; SYNTHESIS (CHEMICAL);

MANGANESE;

CARBON MONOXIDE; LIGAND; MANGANESE; METAL; MOLYBDENUM;

ARTICLE; CHEMISTRY; THEORETICAL MODEL;

CARBON MONOXIDE; LIGANDS; MANGANESE; METALS; MODELS, THEORETICAL; MOLYBDENUM;

EID: 84863904776     PISSN: 09476539     EISSN: 15213765     Source Type: Journal    
DOI: 10.1002/chem.201103617     Document Type: Article

References (51)

1. R. Motterlini, L. E. Otterbein, Nat. Rev. Drug Discovery 2010, 9, 728-743.
2. R. Motterlini, J. E. Clark, R. Foresti, P. Sarathchandra, B. E. Mann, C. J. Green, Circ. Res. 2002, 90, 17e-24e
3. J. E. Clark, P. Naughton, S. Shurey, C. J. Green, T. R. Johnson, B. E. Mann, R. Foresti, R. Motterlini, Circ. Res. 2003, 93, 2e-8e
4. R. Motterlini, Biochem. Soc. Trans. 2007, 35, 1142-1146.
5. M. J. S. Dewar, Bull. Soc. Chim. Fr. 1951, 18, C 71 -C 79
6. J. Chatt, L. A. Duncanson, J. Chem. Soc. 1953, 2939-2947.
7. R. Motterlini, B. E. Mann, T. R. Johnson, J. E. Clark, R. Foresti, C. J. Green, Curr. Pharm. Des. 2003, 9, 2525-2539.
8. R. Motterlini, P. Sawle, J. Hammad, S. Bains, R. Alberto, R. Foresti, C. J. Green, FASEB J. 2005, 19, 284-286
9. T. S. Pitchumony, B. Spingler, R. Motterlini, R. Alberto, Org. Biomol. Chem. 2010, 8, 4849-4854.
10. R. D. Rimmer, H. Richter, P. C. Ford, Inorg. Chem. 2010, 49, 1180-1185
11. U. Schatzschneider, Eur. J. Inorg. Chem. 2010, 1451-1467.
12. S. Romanski, B. Kraus, U. Schatzschneider, J. M. Neudorfl, S. Amslinger, H. G. Schmalz, Angew. Chem. 2011, 123, 4125
13. Angew. Chem. Int. Ed. 2011, 50, 4038.
14. R. Motterlini, B. E. Mann, D. A. Scapens, Therapeutic delivery of carbon monoxide, International Application Published Under the Patent Cooperation Treaty, WO 2008 /003953 A2
15. R. Motterlini, B. E. Mann, D. A. Scapens, Therapeutic delivery of carbon monoxide, U. S. Patent 0105770, 2010.
16. S. H. Crook, B. E. Mann, A. J. H. M. Meijer, H. Adams, P. Sawle, D. Scapens, R. Motterlini, Dalton Trans. 2011, 40, 4230-4235.
17. GaussView, Version 5.0, R. Dennington, T. Keith, J. Millam, Semichem, Inc., Shawnee Mission, KS, 2009.
18. A. D. Becke, J. Chem. Phys. 1993, 98, 5648-5652
19. C. Lee, W. Yang, R. G. Parr, Phys. Rev. B 1988, 37, 785-789.
20. M. N. Glukhovtsev, R. D. Bach, C. J. Nagel, J. Phys. Chem. A 1997, 101, 316-323
21. K. M. Wedderburn, S. Bililign, M. Levy, R. J. Gdanitz, Chem. Phys. 2006, 326, 600-604
22. P. Siegbahn, J. Biol. Inorg. Chem. 2006, 11, 695-701.
23. M. Frisch, J. Pople, J. Binkley, J. Chem. Phys. 1984, 80, 3265-3269
24. R. Krishnan, J. Binkley, R. Seeger, J. Pople, J. Chem. Phys. 1980, 72, 650-654
25. A. McLean, G. Chandler, J. Chem. Phys. 1980, 72, 5639-5648.
26. D. Andrae, U. Häussermann, M. Dolg, H. Stoll, H. Preuss, Theor. Chim. Acta 1990, 77, 123-141.
27. E. Cancès, B. Mennucci, J. Tomasi, J. Chem. Phys. 1997, 107, 3032-3041
28. B. Mennucci, E. Cancès, J. Tomasi, J. Phys. Chem. B 1997, 101, 10506-10517
29. E. Cancès, B. Mennucci, J. Math. Chem. 1998, 23, 309-326.
30. NBO, Version 3.1, E. D. Glendening, A. E. Reed, J. E. Carpenter, F. Weinhold.
31. A. Reed, R. B. Weinstock, F. Weinhold, J. Chem. Phys. 1985, 83, 735-746
32. A. E. Reed, L. A. Curtiss, F. Weinhold, Chem. Rev. 1988, 88, 899-926.
33. Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, D. J. Fox, Gaussian, Inc., Wallingford, CT, 2009.
34. E. V. Anslyn, D. A. Dougherty, Modern physical organic chemistry, Edward Brothers, California, 2006, pp. 710-717.
35. C. J. Cramer, Essentials of Computational Chemistry: Theories and Models, John Wiley & Sons, New York, 2004, pp. 519-528.
36. F. A. Cotton, C. S. Kraihanzel, J. Am. Chem. Soc. 1962, 84, 4432-4438.
37. A. J. Lupinetti, G. Frenking, S. H. Strauss, Angew. Chem. 1998, 110, 2229-2232
38. Angew. Chem. Int. Ed. 1998, 37, 2113-2116.
39. F. Aubke, C. Wang, Coord. Chem. Rev. 1994, 137, 483-524.
40. F. L. Hirshfeld, Theor. Chim. Acta 1977, 44, 129-138.
41. C. Fonseca Guerra, J. W. Handgraaf, E. J. Baerends, F. M. Bickelhaupt, J. Comput. Chem. 2004, 25, 189-210.
42. J. D. Atwood, T. L. Brown, J. Am. Chem. Soc. 1975, 97, 3380-3385
43. J. D. Atwood, T. L. Brown, J. Am. Chem. Soc. 1976, 98, 3155-3159
44. D. L. Lichtenberger, T. L. Brown, J. Am. Chem. Soc. 1978, 100, 366-373.
45. S. J. La Placa, J. A. Ibers, Inorg. Chem. 1965, 4, 778-783
46. P. J. Hay, J. Am. Chem. Soc. 1978, 100, 2411-2417
47. J. F. Riehl, Y. Jean, O. Eisenstein, M. Pelissier, Organometallics 1992, 11, 729-737.
48. J. K. Burdett, M. A. Graham, R. N. Perutz, M. Poliakoff, A. J. Rest, J. J. Turner, R. F. Turner, J. Am. Chem. Soc. 1975, 97, 4805-4808
49. Q. Luo, Q. S. Li, Z. H. Yu, Y. Xie, R. B. King, H. F. Schaefer, J. Am. Chem. Soc. 2008, 130, 7756-7765
50. M. Volpe, G. Wu, A. Iretskii, P. C. Ford, Inorg. Chem. 2006, 45, 1861-1870.
51. C. D. Montgomery, J. Chem. Educ. 2001, 78, 844-846.