Comparative computational analysis of binding energies between several divalent first-row transition metals (Cr2+, Mn2+, Fe 2+, Co2+, Ni2+, and Cu2+) and ligands (porphine, corrin, and TMC)

Polyhedron

Volumn 52, Issue , 2013, Pages 96-101

  Myradalyyev, Serdaraly ^a   Limpanuparb, Taweetham ^a   Wang, Xiaoqing ^a   Hirao, Hajime ^a  

^a Nanyang Technological University   (Singapore)

Author keywords

Binding energy; Corrin; Density functional theory; Metal ligand interaction; Porphine; Synthetic nonheme ligand

Indexed keywords

EID: 84875435584     PISSN: 02775387     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.poly.2012.11.018     Document Type: Article

References (78)

1. S.K. Chapman, S. Daff, and A.W. Munro Struct. Bond. 88 1997 39
2. T.E. Shubina Advances in Inorganic Chemistry, Volume 62: Theoretical and Computational Inorganic Chemistry first ed. 2010 Elsevier MA pp. 261-299
3. B. Meunier Chem. Rev. 92 1992 1411
4. I. Schlichting, J. Berendzen, K. Chu, A.M. Stock, S.A. Maves, D.E. Benson, R.M. Sweet, D. Ringe, G.A. Petsko, and S.G. Sligar Science 287 2000 1615
5. R. Davydov, T.M. Makris, V. Kofman, D.E. Werst, S.G. Sligar, and B.M. Hoffman J. Am. Chem. Soc. 123 2001 1403
6. P.R. Ortiz de Montellano, and M.A. Correia Cytochrome P450: Structure, Mechanism, and Biochemistry third ed. 2005 Kluwer Academic/Plenum Press New York p. 247
7. R.G. Matthews, M. Koutmos, and S. Datta Curr. Opin. Struct. Biol. 18 2008 658
8. R.G. Matthews Acc. Chem. Res. 34 2001 681
9. K.P. Jensen J. Phys. Chem. B 109 2005 10505
10. J.-U. Rohde, J.-H. In, M.H. Lim, W.W. Brennessel, M.R. Bukowski, A. Stubna, E. Münck, W. Nam, and L. Que Jr. Science 299 2003 1037
11. M. Zerner, and M. Gouterman Theor. Chim. Acta 4 1966 44
12. A.M. Schaeffer, M. Gouterman, and E.R. Davidson Theor. Chim. Acta 30 1973 9
13. W.D. Edwards, B. Weiner, and M.C. Zerner J. Am. Chem. Soc. 108 1986 2196
14. A. Dedieu, M.-M. Rohmer, and A. Veillard Adv. Quantum Chem. 16 1982 43
15. D. Spangler, R. McKinney, R.E. Christoffersen, M.G. Maggiora, and L.L. Shipman Chem. Phys. Lett. 36 1975 427
16. D. Spangler, M.G. Maggiora, L.L. Shipman, and R.E. Christoffersen J. Am. Chem. Soc. 99 1977 7478
17. H. Kashiwagi, T. Takada, S. Obara, E. Miyoshi, and K. Ohno Int. J. Quantum Chem. 14 1978 13
18. R. Zwaans, J.H. van Lenthe, and D.H.W. den Boer J. Mol. Struct. (THEOCHEM) 339 1995 153
19. H. Kashiwagi, and S. Obara Int. J. Quantum Chem. 20 1981 843
20. S. Obara, and H. Kashiwagi J. Chem. Phys. 77 1982 3155
21. M.-M. Rohmer Chem. Phys. Lett. 116 1985 44
22. D.C. Rawlings, M. Gouterman, E.R. Davidson, and D. Feller Int. J. Quantum Chem. 28 1985 773
23. J. Hasegawa, M. Hada, M. Nonoguchi, and H. Nakatsuji Chem. Phys. Lett. 250 1996 159
24. Y.-K. Choe, T. Hashimoto, H. Nakano, and K. Hirao Chem. Phys. Lett. 295 1998 380
25. Y.-K. Choe, T. Nakajima, K. Hirao, and R. Lindh J. Chem. Phys. 111 1999 3837
26. K. Pierloot Mol. Phys. 111 2003 2083
27. M. Radoń, and K. Pierloot J. Phys. Chem. A 112 2008 11824
28. S. Vancoillie, H. Zhao, V.T. Tran, M.F.A. Hendrickx, and K. Pierloot J. Chem. Theory Comput. 7 2011 3961
29. R.K. Chaudhuri, K.F. Freed, S. Chattopadhyay, and U.S. Mahapatra J. Chem. Phys. 20,11,135 2011 084118-1
30. M. Kepenekian, A. Calborean, V. Vetere, B. Le Guennic, V. Robert, and P. Maldivi J. Chem. Theory Comput. 7 2011 3532
31. H. Chen, W. Lai, and S. Shaik J. Phys. Chem. B 115 2011 1727
32. D.A. Case, and M. Karplus J. Am. Chem. Soc. 99 1977 6182
33. S.F. Sontum, D.A. Case, and M. Karplus J. Chem. Phys. 79 1983 2881
34. D.E. Ellis, and Z. Berkovitch-Yellin J. Chem. Phys. 74 1981 2427
35. B. Delley Physica B 172 1991 185
36. D. Lamoen, and M. Parrinello Chem. Phys. Lett. 248 1996 309
37. A. Rosa, and E.J. Baerends Inorg. Chem. 32 1993 5637
38. A. Rosa, G. Ricciardi, E.J. Baerends, and S.J.A. van Gisbergen J. Phys. Chem. A 105 2001 3311
39. N. Matsuzawa, M. Ata, and D.A. Dixon J. Phys. Chem. 99 1995 7698
40. C. Rovira, K. Kunc, J. Hutter, P. Ballone, and M. Parrinello J. Phys. Chem. A 101 1997 8914
41. P.M. Kozlowski, T.G. Spiro, A. Bérces, and M.Z. Zgierski J. Phys. Chem. B 102 1998 2603
42. H. Ryeng, and A. Ghosh J. Am. Chem. Soc. 124 2002 8099
43. M.-S. Liao, and S. Scheiner J. Chem. Phys. 117 2002 205
44. M.-S. Liao, and S. Scheiner J. Chem. Phys. 116 2002 3635
45. M.-S. Liao, and S. Scheiner J. Comput. Chem. 23 2002 1391
46. M.-S. Liao, and S. Scheiner Chem. Phys. 285 2002 195
47. M.-S. Liao, J.D. Watts, and M.-J. Huang J. Phys. Chem. A 109 2005 7988
48. M.-S. Liao, J.D. Watts, and M.-J. Huang Inorg. Chem. 44 2005 1941
49. M.-S. Liao, J.D. Watts, and M.-J. Huang J. Comput. Chem. 27 2006 1577
50. K.A. Nguyen, and R. Pachter J. Chem. Phys. 114 2001 10757
51. K.P. Jensen, and U. Ryde ChemBioChem 4 2003 413
52. J.M. Ugalde, B. Dunietz, A. Dreuw, M. Head-Gordon, and R.J. Boyd J. Phys. Chem. A 108 2004 4653
53. A.R. Groenhof, M. Swart, A.W. Ehlers, and K. Lammertsma J. Phys. Chem. A 109 2005 3411
54. X.-T. Feng, J.-G. Yu, M. Lei, W.-H. Fang, and S. Liu J. Phys. Chem. B 113 2009 13381
55. X.-T. Feng, J.-G. Yu, R.-Z. Liu, M. Lei, W.-H. Fang, F. De Proft, and S. Liu J. Phys. Chem. A 114 2010 6342
56. F. Feixas, M. Solà, and M. Swart Can. J. Chem. 87 2009 1063
57. G.A. Peralta, M. Seth, and T. Ziegler Inorg. Chem. 46 2007 9111
58. H. Nakashima, J.-Y. Hasegawa, and H. Nakatsuji J. Comput. Chem. 28 2006 1363
59. M.E. Ali, B. Sanyal, and P.M. Oppeneer J. Phys. Chem. B 116 2012 5849
60. J. Barbee, and A.E. Kuznetsov Comput. Theor. Chem. 981 2012 73
61. J. Koseki, R. Maezono, M. Tachikawa, M.D. Towler, and R.J. Needs J. Chem. Phys. 129 2008 085103-1
62. M. Tsutsui, M. Ichikawa, F. Vohwinkel, and K. Suzuki J. Am. Chem. Soc. 88 1966 854
63. R.K. Thauer Microbiology 144 1998 2377
64. R.F. Pasternack, C. Bustamante, P.J. Collings, A. Giannetto, and E.J. Gibbs J. Am. Chem. Soc. 115 1993 5393
65. A.D. Becke J. Chem. Phys. 98 1993 5648
66. C. Lee, W. Yang, and R.G. Parr Phys. Rev. B 37 1988 785
67. S.H. Vosko, L. Wilk, and M. Nusair Can. J. Phys. 58 1980 1200
68. W. Hehre, L. Radom, P.v.R. Schleyer, and J. Pople Ab Initio Molecular Orbital Theory 1986 John Wiley & Sons New York
69. 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, T. Keith, 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, and D.J. Fox Gaussian 09, Revision B.01 2010 Gaussian, Inc. Wallingford, CT
70. E.F. Pettersen, T.D. Goddard, C.C. Huang, G.S. Couch, D.M. Greenblatt, E.C. Meng, and T.E. Ferrin J. Comput. Chem. 25 2004 1605
71. H. Hirao, D. Kumar, W. Thiel, and S. Shaik J. Am. Chem. Soc. 127 2005 13007
72. J.F. Kirner, C.A. Reed, and W.R. Scheidt J. Am. Chem. Soc. 99 1977 1093
73. J.P. Collman, J.L. Hoard, N. Kim, G. Lang, and C.A. Reed J. Am. Chem. Soc. 97 1975 2676
74. P. Madura, and W.R. Scheidt Inorg. Chem. 15 1976 3182
75. E.B. Fleischer, C.K. Miller, and L.E. Webb J. Am. Chem. Soc. 86 1964 2342
76. K. Kitaura, and K. Morokuma Int. J. Quantum Chem. 10 1976 325
77. T. Ziegler, and A. Rauk Theor. Chim. Acta 46 1977 1
78. M. von Hopffgarten, and G. Frenking WIREs Comput. Mol. Sci. 2 2012 43