Electronic structure of [Ni(II)S4] complexes from S K-edge X-ray absorption spectroscopy

Coordination Chemistry Reviews

Volumn 257, Issue 2, 2013, Pages 564-578

  Queen, Matt S ^a   Towey, Bradley D ^a   Murray, Kevin A ^a   Veldkamp, Brad S ^b   Byker, Harlan J ^b   Szilagyi, Robert K ^a  

^a MONTANA STATE UNIVERSITY   (United States)

^b Pleotint LLC   (United States)

Author keywords

Electronic structure; Inverted bonding; Ni(II) coordination compounds; NiS bond covalency; Non innocent ligands; X ray absorption spectroscopy

Indexed keywords

EID: 84962383311     PISSN: 00108545     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ccr.2012.07.020     Document Type: Review

References (121)

1. Lever A.B.P. Inorganic Electronic Spectroscopy 1984, Elsevier, Amsterdam.
2. Silver A., Koch S.A., Millar M. Inorg. Chim. Acta 1993, 205:9.
3. Williams K.R., Hedman B., Hodgson K.O., Solomon E.I. Inorg. Chim. Acta 1997, 263:315.
4. McCleverty J.A. Metal 1, 2-Dithiolene and Related Complexes 1968, John Wiley & Sons, Inc., Hoboken, NJ, USA.
5. Schrauzer G.N. Acc. Chem. Res. 1969, 2:72.
6. Eisenberg R. Structural Systematics of 1,1- and 1, 2-Dithiolato Chelates 1970, John Wiley & Sons, Inc., Hoboken, NJ, USA.
7. Maki A.H., Davison A., Edelstein N., Holm R.H. J. Am. Chem. Soc. 1964, 86:4580.
8. Shupack S.I., Williams R., Gray H.B., Billig E., Clark R.J.H. J. Am. Chem. Soc. 1964, 86:4594.
9. Schrauzer G.N., Mayweg V.P. J. Am. Chem. Soc. 1965, 87:1483.
10. Baker J.R., Hermann A., Wing R.M. J. Am. Chem. Soc. 1971, 93:6486.
11. Wang K., Stiefel E.I. Science 2001, 291:106.
12. Bachler V., Olbrich G., Neese F., Wieghardt K. Inorg. Chem. 2002, 41:4179.
13. Szilagyi R.K., Lim B.S., Glaser T., Holm R.H., Hedman B., Hodgson K.O., Solomon E.I. J. Am. Chem. Soc. 2003, 125:9158.
14. Kaim W., Schwederski B. Coord. Chem. Rev. 2010, 254:1580.
15. Eisenberg R. Coord. Chem. Rev. 2011, 255:825.
16. Szilagyi R.K. Encyclopedia of Inorganic Chemistry 2009, 1. John Wiley & Sons, Ltd. Second edition (EIR-2). B.R. King (Ed.).
17. Schmitt R.D., Maki A.H. J. Am. Chem. Soc. 1968, 90:2288.
18. Huyett J.E., Choudhury S.B., Eichhorn D.M., Bryngelson P.A., Maroney M.J., Hoffman B.M. Inorg. Chem. 1998, 37:1361.
19. Lim B.S., Fomitchev D.V., Holm R.H. Inorg. Chem. 2001, 40:4257.
20. Fomitchev D.V., Lim B.S., Holm R.H. Inorg. Chem. 2001, 40:645.
21. Rosen W., Busch D.H. J. Am. Chem. Soc. 1969, 91:4694.
22. H.J. Byker, P.H. Ogburn, D.A. Vander Griend, B.S. Veldkamp, D.D. Winkle, US 7,542,196, Pleotint, L.L.C. (West Olive, MI) USA, 2009.
23. B.S. Veldkamp, D.A. Vander Griend, H.J. Byker, personal communication, West Olive, MI, 2012.
24. Solomon E.I., Hedman B., Hodgson K.O., Dey A., Szilagyi R.K. Coord. Chem. Rev. 2005, 249:97.
25. Hedman B., Hodgson K.O., Solomon E.I. J. Am. Chem. Soc. 1990, 112:1643.
26. Shadle S.E., Hedman B., Hodgson K.O., Solomon E.I. J. Am. Chem. Soc. 1995, 117:2259.
27. Neese F., Hedman B., Hodgson K.O., Solomon E.I. Inorg. Chem. 1999, 38:4854.
28. Boysen R.B., Szilagyi R.K. Inorg. Chim. Acta 2008, 361:1047.
29. Shadle S.E., Pennerhahn J.E., Schugar H.J., Hedman B., Hodgson K.O., Solomon E.I. J. Am. Chem. Soc. 1993, 115:767.
30. Rose K., Shadle S.E., Glaser T., de Vries S., Cherepanov A., Canters G.W., Hedman B., Hodgson K.O., Solomon E.I. J. Am. Chem. Soc. 1999, 121:2353.
31. Izumi Y., Glaser T., Rose K., McMaster J., Basu P., Enemark J.H., Hedman B., Hodgson K.O., Solomon E.I. J. Am. Chem. Soc. 1999, 121:10035.
32. George S.D., Basumallick L., Szilagyi R.K., Randall D.W., Hill M.G., Nersissian A.M., Valentine J.S., Hedman B., Hodgson K.O., Solomon E.I. J. Am. Chem. Soc. 2003, 125:11314.
33. Sarangi R., George S.D., Rudd D.J., Szilagyi R.K., Ribas X., Rovira C., Almeida M., Hodgson K.O., Hedman B., Solomon E.I. J. Am. Chem. Soc. 2007, 129:2316.
34. Szilagyi R.K., Metz M., Solomon E.I. J. Phys. Chem. A 2002, 106:2994.
35. Becke A.D. Phys. Rev. A 1988, 38:3098.
36. Gewirth A.A., Cohen S.L., Schugar H.J., Solomon E.I. Inorg. Chem. 1987, 26:1133.
37. Didziulis S.V., Cohen S.L., Gewirth A.A., Solomon E.I. J. Am. Chem. Soc. 1988, 110:250.
38. Szilagyi R.K., Solomon E.I. Curr. Opin. Chem. Biol. 2002, 6:250.
39. Solomon E.I., Szilagyi R.K., George S.D., Basumallick L. Chem. Rev. 2004, 104:419.
40. Rokhsana D., Dooley D.M., Szilagyi R.K. J. Am. Chem. Soc. 2006, 128:15550.
41. Rokhsana D., Dooley D.M., Szilagyi R.K. J. Biol. Inorg. Chem. 2008, 13:371.
42. Rokhsana D., Howells A.E., Dooley D.M., Szilagyi R.K. Inorg. Chem. 2012, 51:3513.
43. Solomon E.I., Gorelsky S.I., Dey A. J. Comput. Chem. 2006, 27:1415.
44. Solomon E.I. Inorg. Chem. 2006, 45:8012.
45. Sarangi R., Gorelsky S.I., Basumallick L., Hwang H.J., Pratt R.C., Stack T.D.P., Lu Y., Hodgson K.O., Hedman B., Solomon E.I. J. Am. Chem. Soc. 2008, 130:3866.
46. Szilagyi R.K., Winslow M.A. J. Comput. Chem. 2006, 27:1385.
47. Harris T.V., Szilagyi R.K. Inorg. Chem. 2011, 50:4811.
48. Harris T.V., Szilagyi R.K. Methods in Molecular Biology: Nitrogen Fixation 2011, 267. Springer. M. Ribbe (Ed.).
49. Pandey A.S., Harris T.V., Giles L.J., Peters J.W., Szilagyi R.K. J. Am. Chem. Soc. 2008, 130:4533.
50. So J.-H., Boudjouk P., Hong H.H., Weber W.P. Inorganic Synthesis 1992, 30. John Wiley & Sons, Inc., Hoboken, NJ, USA. R.N. Grimes (Ed.).
51. Hendrickson A.R., Martin R.L., Rohde N.M. Inorg. Chem. 1975, 14:2980.
52. Fox S., Wang Y., Silver A., Millar M. J. Am. Chem. Soc. 1990, 112:3218.
53. Ray K., George S.D., Solomon E.I., Wieghardt K., Neese F. Chem.-Eur. J. 2007, 13:2783.
54. Szilagyi R.K., Frank P., George S.D., Hedman B., Hodgson K.O. Inorg. Chem. 2004, 43:8318.
55. Pickering I.J., George G.N., Yu E.Y., Brune D.C., Tuschak C., Overmann J., Beatty J.T., Prince R.C. Biochemistry 2001, 40:8138.
56. D.J. Gardenghi, Automated Data Reduction Protocol, Version 1.1, Bozeman, MT, 2011. http://computational.chemistry.montana.edu/ADRP/.
57. Frisch M.J.T., G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., Scalmani G., Barone V., Mennucci B., Petersson G.A., Nakatsuji H., Caricato M., Li X., Hratchian H.P., Izmaylov A.F., Bloino J., Zheng G., Sonnenberg J.L., Hada M., Ehara M., Toyota K., Fukuda R., Hasegawa J., Ishida M., Nakajima T., Honda Y., Kitao O., Nakai H., Vreven T., Montgomery J.A., Peralta J.E., Ogliaro F., Bearpark M., Heyd J.J., Brothers E., Kudin K.N., Staroverov V.N., Kobayashi R., Normand J., Raghavachari K., Rendell A., Burant J.C., Iyengar S.S., Tomasi J., Cossi M., Rega N., Millam N.J., Klene M., Knox J.E., 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., Martin R.L., Morokuma K., Zakrzewski V.G., Voth G.A., Salvador P., Dannenberg J.J., Dapprich S., Daniels A.D., Farkas Ö., Foresman J.B., Ortiz J.V., Cioslowski J., Fox D.J. Gaussian 09, Revision C.1 2009, Gaussian, Inc., Wallingford, CT.
58. Miertus S., Scrocco E., Tomasi J. Chem. Phys. 1981, 55:117.
59. Pascual-ahuir J.L., Silla E., Tuñon I. J. Comput. Chem. 1994, 15:1127.
60. Tomasi J. WIREs: Comput. Mol. Sci. 2011, 1:855.
61. Tomasi J., Mennucci B., Cammi R. Chem. Rev. 2005, 105:2999.
62. Mennucci B., Tomasi J. J. Chem. Phys. 1997, 106:5151.
63. Cossi M., Barone V., Cammi R., Tomasi J. Chem. Phys. Lett. 1996, 255:327.
64. Sellmann D., Funfgelder S., Knoch F., Moll M. Z. Naturforsch. (B) 1991, 46:1601.
65. Fourmigue M., Bertran J.N. Chem. Commun. 2000, 2111.
66. Mahadevan C., Seshasayee M., Radha A., Manoharan P.T. Acta Crystallogr. Sect. C: Cryst. Struct. Commun. 1984, 40:2032.
67. Kuppusamy P., Manoharan P.T. J. Indian Chem. Soc. 1986, 63:95.
68. Husain A., Nami S.A.A., Singh S.P., Oves M., Siddiqi K.S. Polyhedron 2011, 30:33.
69. Staroverov V.N., Scuseria G.E., Tao J., Perdew J.P. Phys. Rev. B 2004, 69.
70. Perdew J.P., Ruzsinszky A., Constantin L.A., Sun J., Csonka G.I. J. Chem. Theory Comput. 2009, 5:902.
71. Lee C.T., Yang W.T., Parr R.G. Phys. Rev. B 1988, 37:785.
72. Perdew J.P. Phys. Rev. B 1986, 33:8822.
73. Adamo C., Barone V. J. Chem. Phys. 1998, 108:664.
74. Molawi K., Cohen A.J., Handy N.C. Int. J. Quantum Chem. 2002, 89:86.
75. Hoe W.M., Cohen A.J., Handy N.C. Chem. Phys. Lett. 2001, 341:319.
76. Perdew J.P., Burke K., Ernzerhof M. Phys. Rev. Lett. 1996, 77:3865.
77. Perdew J.P., Chevary J.A., Vosko S.H., Jackson K.A., Pederson M.R., Singh D.J., Fiolhais C. Phys. Rev. B 1992, 46:6671.
78. Perdew J.P., Burke K., Wang Y. Phys. Rev. B 1996, 54:16533.
79. Zhao Y., Truhlar D.G. J. Chem. Phys. 2006, 125.
80. Tao J.M., Perdew J.P., Staroverov V.N., Scuseria G.E. Phys. Rev. Lett. 2003, 91.
81. Dahlke E.E., Truhlar D.G. J. Phys. Chem. B 2005, 109:15677.
82. Becke A.D. J. Chem. Phys. 1996, 104:1040.
83. Becke A.D. J. Chem. Phys. 1993, 98:5648.
84. Becke A.D. J. Chem. Phys. 1993, 98:1372.
85. Lynch B.J., Fast P.L., Harris M., Truhlar D.G. J. Phys. Chem. A 2000, 104:4811.
86. Zhao Y., Truhlar D.G. J. Phys. Chem. A 2004, 108:6908.
87. Schultz N.E., Zhao Y., Truhlar D.G. J. Phys. Chem. A 2005, 109:11127.
88. Cohen A.J., Handy N.C. Mol. Phys. 2001, 99:607.
89. Zhao Y., Truhlar D.G. Theor. Chem. Acc. 2008, 120:215.
90. Zhao Y., Truhlar D.G. J. Phys. Chem. A 2006, 110:13126.
91. Zhao Y., Truhlar D.G. J. Phys. Chem. A 2006, 110:5121.
92. Weigend F., Ahlrichs R. Phys. Chem. Chem. Phys. 2005, 7:3297.
93. Feller D. J. Comput. Chem. 1996, 17:1571.
94. Schuchardt K.L., Didier B.T., Elsethagen T., Sun L., Gurumoorthi V., Chase J., Li J., Windus T.L. J. Chem. Inf. Model. 2007, 47:1045.
95. Bader R.F.W. Acc. Chem. Res. 1985, 18:9.
96. Corts-Guzman F., Bader R.F.W. Coord. Chem. Rev. 2005, 249:633.
97. Bader R.F.W. J. Phys. Chem. A 2010, 114:7431.
98. Giles L.J., Grigoropoulos A., Szilagyi R.K. Eur. J. Inorg. Chem. 2011, 2677.
99. Keith T.A. AIMAll (Version 11.12.19) 2011, TK Gristmill Software, Overland Park, KS, USA.
100. Mulliken R.S. J. Chem. Phys. 1955, 23:1833.
101. Foster J.P., Weinhold F. J. Am. Chem. Soc. 1980, 102:7211.
102. Shadle S.E., Hedman B., Hodgson K.O., Solomon E.I. Inorg. Chem. 1994, 33:4235.
103. George S.J., Lowery M.D., Solomon E.I., Cramer S.P. J. Am. Chem. Soc. 1993, 115:2968.
104. Kirmse R., Stach J., Dietzsch W., Steimecke G., Hoyer E. Inorg. Chem. 1980, 19:2679.
105. Plumlee K.W., Hoffman B.M., Ibers J.A., Soos Z.G. J. Chem. Phys. 1975, 63:1926.
106. Kirmse R., Stach J., Dietzsch W., Hoyer E. Inorg. Chim. Acta 1978, 26:L53.
107. Snaathorst D., Doesburg H.M., Perenboom J., Keijzers C.P. Inorg. Chem. 1981, 20:2526.
108. Stach J., Kirmse R., Dietzsch W., Olk R.M., Hoyer E. Inorg. Chem. 1984, 23:4779.
109. Reijerse E.J., Thiers A.H., Kanters R., Gribnau M.C.M., Keijzers C.P. Inorg. Chem. 1987, 26:2764.
110. Kirmse R., Solovev B.V. J. Inorg. Nucl. Chem. 1977, 39:41.
111. B.D. Towey, R.K. Szilagyi, Inorg. Chem., manuscript in preparation.
112. Sriskandakumar T., Petzold H., Bruijnincx P.C.A., Habtemariam A., Sadler P.J., Kennepohl P. J. Am. Chem. Soc. 2009, 131:13355.
113. Karunakaran-Datt A., Kennepohl P. J. Am. Chem. Soc. 2009, 131:3577.
114. Martin-Diaconescu V., Kennepohl P. Inorg. Chem. 2009, 48:1038.
115. Bohr N. Philos. Mag. 1913, 26:1.
116. Moseley H.G.J. Philos. Mag. 1913, 26:1024.
117. Sarode P.R., Ramasesha S., Madhusudan W.H., Rao C.N.R. J. Phys. C: Solid State Phys. 1979, 12:2439.
118. Manthiram A., Sarode P.R., Madhusudan W.H., Gopalakrishnan J., Rao C.N.R. J. Phys. Chem. 1980, 84:2200.
119. Khadikar P.V., Mangelson N.F., Pandharkar S.P. Jpn. J. Appl. Phys. Part 1: Reg. Pap. Short Notes Rev. Pap. 1989, 28:709.
120. Katare R.K., Joshi S.K., Shrivastava B.D., Pandeya K.B., Mishra A. X-ray Spectrom. 2000, 29:187.
121. El Khoury L., Journel L., Guillemin R., Carniato S., Stolte W.C., Marin T., Lindle D.W., Simon M. J. Chem. Phys. 2012, 136.