Electronic and structural properties of low-lying excited states of vitamin B12

Journal of Physical Chemistry B

Volumn 115, Issue 45, 2011, Pages 13304-13319

  Lodowski, Piotr ^a   Jaworska, Maria ^a   Kornobis, Karina ^b   Andruniów, Tadeusz ^c   Kozlowski, Pawel M ^b  

^a UNIVERSITY OF SILESIA   (Poland)

^b UNIVERSITY OF LOUISVILLE   (United States)

^c WROCLAW UNIVERSITY OF TECHNOLOGY   (Poland)

Author keywords

[No Author keywords available]

Indexed keywords

CHARGE TRANSFER; CHEMICAL BONDS; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; ION EXCHANGE; LIGANDS; OPTIMIZATION; PHOTODISSOCIATION;

CO-C BOND; ELECTRONIC AND STRUCTURAL PROPERTIES; ENERGY MINIMA; GEOMETRY OPTIMIZATION; LIGAND-TO-METAL CHARGE TRANSFERS; LOW-LYING EXCITED STATE; METAL-TO-LIGAND CHARGE TRANSFER; OPTIMIZED STRUCTURES; PHOTON EXCITATIONS; TIME DEPENDENT DENSITY FUNCTIONAL THEORY; TRIPLET STATE; VITAMIN B;

EXCITED STATES;

EID: 80855134390     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp200911y     Document Type: Article

References (68)

1. Dolphin, D., Ed. B12; Wiley-Interscience: New York, 1982.
2. Banerjee, R. Chem. Biol. 1997, 4, 175-186
3. Ludwig, M. L.; Matthews, R. G. Annu. Rev. Biochem. 1997, 66, 269-313
4. Kräutler, B.; Arigoni, D.; Golding, B. T., Eds. Vitamin B12 and B12 Proteins; Wiley-VCH; New York, 1998.
5. Marzilli, L. G. In Bioinorganic Catalysis; Reedijk, J.; Bouwman, E., Eds.; Marcel Dekker: New York, 1999; pp 423-468.
6. Banerjee, R. Chemistry and Biochemistry of B12; John Wiley & Sons; New York, 1999.
7. Toraya, T. Cell. Mol. Life Sci. 2000, 57, 106-127
8. Banerjee, R. Biochemistry 2001, 40, 6191-6198
9. Matthews, R. G. Acc. Chem. Res. 2001, 34, 681-689
10. Banerjee, R.; Ragsdale, S. W. Annu. Rev. Biochem. 2003, 72, 209-247
11. Banerjee, R. Chem. Rev. 2003, 103, 2083-2094
12. Toraya, T. Chem. Rev. 2003, 103, 2095-2127
13. Brown, K. L. Chem. Rev. 2005, 105, 2075-2149
14. Randaccio, L.; Geremia, S.; Nardin, G.; Wuerges, J. Coord. Chem. Rev. 2006, 250, 1332-1350
15. Randaccio, L.; Geremia, S.; Wuerges, J. J. Organomet. Chem. 2007, 692, 1198-1215
16. Matthews, R. G.; Koutmos, M.; Datta, S. Curr. Opin. Struct. Biol. 2008, 18, 658-666
17. Randaccio, L.; Geremia, S.; Demitri, N.; Wuerges J. Trends Inorg. Chem. 2009, 11, 1-19
18. Matthews, R. G. In Metal Ions in Life Sciences; Sigel, A.; Sigel, H.; Sigel, R. K. O., Eds.; Royal Society of Chemistry: Cambridge, U.K., 2009; Vol. 6, pp 53-114.
19. Randaccio, L.; Geremia, S.; Demitri, N.; Wuerges, J. Molecules 2010, 15, 3228-3259
20. Giannotti, C. In B12; Dolphin, D., Ed.; John Wiley & Sons: New York, 1982; Vol. 1, Chapter 11, pp 393-430.
21. Pratt, J. M. In Chemistry and Biochemistry of B12; Banerjee, R., Ed.; John Wiley & Sons: New York, 1999; Chapter 5, pp 113-164.
22. Stich, T. R.; Brooks, A. J.; Buan, N. R.; Brunold, T. C. J. Am. Chem. Soc. 2003, 125, 5897-5914
23. Brunold, T. C.; Conrad, K. S.; Liptak, M. D.; Park, K. Coor. Chem. Rev. 2009, 253, 779-794
24. Walker, L. A. II; Jarrett, J. T.; Anderson, N. A.; Pullen, S. H.; Matthews, R. G.; Sension, R. J. J. Am. Chem. Soc. 1998, 120, 3597-3603
25. Walker, L. A., II; Shiang, J. J.; Anderson, N. A.; Pullen, S. H.; Sension, R. J. J. Am. Chem. Soc. 1998, 120, 7286-7292
26. Shiang, J. J.; Walker, L. A., II; Anderson, N. A.; Cole, A. G.; Sension, R. J. J. Phys. Chem. B 1999, 103, 10532-10539
27. Yoder, L. M.; Cole, A. G.; Walker, L. A., II; Sension, R. J. J. Phys. Chem. B 2001, 105, 12180-12188
28. Cole, A. G.; Yoder, L. M.; Shiang, J. J.; Anderson, N. A.; Walker, L. A., II; Banaszak Holl, M. M.; Sension, R. J. J. Am. Chem. Soc. 2002, 124, 434-441
29. Sension, R. J.; Cole, A. G.; Harris, A. D.; Fox, C. C.; Woodbury, N. W.; Lin, S.; Marsh, E. N. G. J. Am. Chem. Soc. 2004, 126, 1598-1599
30. Sension, R. J.; Harris, A. D.; Stickrath, A.; Cole, A. G.; Fox, C. C.; Marsh, E. N. G. J. Phys. Chem. B 2005, 109, 18146-18152
31. Sension, R. J.; Harris, A. D.; Cole, A. G. J. Phys. Chem. B 2005, 109, 21954-21962
32. Shiang, J. J.; Cole, A. G.; Sension, R. J.; Hang, K.; Weng, Y.; Trommel, J. S.; Marzilli, L. G.; Lian, T. J. Am. Chem. Soc. 2006, 128, 801-808
33. Harris, D. A.; Stickrath, A. B.; Carroll, E. C.; Sension, R. J. J. Am. Chem. Soc. 2007, 129, 7578-7585
34. Peng, J.; Tang, K. C.; McLoughlin, K.; Yang, Y.; Forgach, D.; Sension, R. J. J. Phys. Chem. B 2010, 114, 12398-12405
35. Runge, E.; Gross, E. K. U. Phys. Rev. Lett. 1984, 52, 997-1000
36. Baerends, E. J.; Ricciardi, G.; Rosa, A.; van Gisergen, S. J. A. Coor. Chem. Rev. 2002, 230, 5-27
37. Rosa, A; Ricciardi, G; Gritsenko, O.; Baerends, E. J. Struct. Bonding (Berlin) 2004, 112, 49-116
38. Dreuw, A.; Head-Gordon, M. Chem. Rev. 2005, 105, 4009-4037
39. Dreuw, A. ChemPhysChem 2006, 7, 2259-2274
40. Dreuw, A. ChemPhysChem 2006, 7, 2259-2274
41. Andruniów, T.; Kozlowski., P. M.; Zgierski, M. J. Chem. Phys. 2001, 115, 7522-7533
42. Solheim, H.; Kornobis, K.; Ruud, K.; Kozlowski, P. M. J. Phys. Chem. B 2011, 115, 737-748
43. Kornobis, K.; Kumar, N.; Wong, B.; Lodowski, P.; Jaworska, M.; Andruniów, T.; Ruud, K.; Kozlowski, P. M. J. Phys. Chem. A 2011, 115, 1280-1292
44. Randaccio, L.; Furlan, M.; Geremia, S.; Slouf, M.; Srnova, I.; Toffoli, D. Inorg. Chem. 2000, 39, 3403-3413
45. Ouyang, L.; Rulis, P.; Ching, G.; Nardin, L.; Randaccio, L. Inorg. Chem. 2004, 43, 1235-1241
46. Andruniów, T.; Kuta, J.; Zgierski, M. Z.; Kozlowski, P. M. Chem. Phys. Lett. 2005, 410, 410-416
47. Kuta, J.; Wuerges, J.; Randaccio, L.; Kozlowski, P. M. J. Phys. Chem. B. 2009, 113, 11604-11612
48. Jaworska, M.; Lodowski, P.; Andruniów, T.; Kozlowski, P. M. J. Phys. Chem. B. (Letter) 2007, 111, 2419-2422
49. Lodowski, P.; Jaworska, M.; Andruniów, T.; Kumar, M.; Kozlowski, P. M. J. Phys. Chem. B. 2009, 113, 6898-6909
50. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652
51. Perdew, J. P. Phys. Rev B 1986, 33, 8822-8824
52. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03, revision C.02; Gaussian, Inc.: Wallingford, CT, 2004.
53. Ahlrichs, R.; Bär, M.; Häser, M.; Horn, H.; Kölmel, C. Electronic structure calculations on workstation computers: The program system Turbomole Chem. Phys. Lett. 1989, 162, 165-169
54. Treutler, O.; Ahlrichs, R. J. Chem. Phys. 1995, 102, 346
55. Furche, F.; Ahlrichs, R. J. Chem. Phys. 2002, 117, 7433
56. Furche, F.; Rappoport, D. Density Functional Methods for Excited States: Equilibrium Structure and Electronic Spectra, Chapter III. Computational Photochemistry; Olivucci, M., Ed.; Theoretical and Computational Chemistry Vol. 16; Elsevier, Amsterdam, 2005.
57. TURBOMOLE has been designed by the Quantum Chemistry Group, University of Karlsruhe, Germany, since 1988. The following members of the group have made contributions: Reinhart Ahlrichs; Michael Bär; Hans-Peter Baron; Rüdiger Bauernschmitt; Stephan Böcker; Nathan Crawford; Peter Deglmann; Michael Ehrig; Karin Eichkorn; Simon Elliott; Filipp Furche; Frank Haase; Marco Häser; Christof Hättig; Arnim Hellweg; Hans Horn; Christian Huber; Uwe Huniar; Marco Kattannek; Andreas Köhn; Christoph Kölmel; Markus Kollwitz; Klaus May; Paola Nava; Christian Ochsenfeld; Holger Öhm; Holger Patzelt; Dmitrij Rappoport; Oliver Rubner; Ansgar Schäfer; Uwe Schneider; Marek Sierka; Oliver Treutler; Barbara Unterreiner; Malte von Arnim; Florian Weigend; Patrick Weis; Horst Weiss, http://www.turbomole.com.
58. 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, 1347-1363
59. Gordon, M. S.; Schmidt, M. W. In Theory and Applications of Computational Chemistry, The First Forty Years; Dykstra, C. E.; Frenking, G.; Kim, K. S.; Scuseria, G. E., Eds.; Elsevier, Amsterdam, 2005; Chapter 41, pp 1167-1189.
60. GAMESS, version 1 Oct 2010 (R1).
61. Klamt, A.; Schürmann, G. J. Chem. Soc., Perkin Trans. 2 1993, 799-805
62. Peach, M. J. G.; Benfield, P.; Helgaker, T.; Tozer, D. J. J. Chem. Phys. 2008, 128, 044118
63. Peach, M. J. G.; Le Sueur, C. R.; Ruud, K.; Guillaume, M.; Tozer, D. J. Phys. Chem. Chem. Phys. 2009, 11, 4465-4470
64. Dreuw, A.; Dunietz, B. D.; Head-Gordon, M. J. Am. Chem. Soc. 2003, 124, 12070-12071
65. Dunietz, B. D.; Dreuw, A.; Head-Gordon, M. J. Phys. Chem. B 2003, 107, 5623-5629
66. De Angelis, F.; Carr, R.; Spiro, T. G. J. Am. Chem. Soc. 2003, 125, 15710-15711
67. Ohta, T.; Pal, B.; Kitagawa, T. J. Phys. Chem. B 2005, 109, 21110-21117
68. Reed, E. A.; Curtiss, L. A.; Weinhold, F. Chem. Rev. 1988, 88, 899-926