Molecular and electronic structures of new iron complexes containing N,S-coordinated o-iminothionebenzosemiquinonate(1-) π radical ligands: An experimental and density functional theoretical study

Inorganica Chimica Acta

Volumn 374, Issue 1, 2011, Pages 226-239

  Presow, Shaun Richard ^a   Ghosh, Meenakshi ^a   Bill, Eckhard ^a   Weyhermüller, Thomas ^a   Wieghardt, Karl ^a  

^a MAX PLANCK INSTITUTE FOR CHEMICAL ENERGY CONVERSION   (Germany)

Author keywords

DFT; Electronic structure; Iron; Noninnocent ligands; o Aminobenzenethiolate

Indexed keywords

BROMINE COMPOUNDS; DENSITY FUNCTIONAL THEORY; DIMERS; ELECTRON SPIN RESONANCE SPECTROSCOPY; ELECTRONIC STRUCTURE; IRON; LIGANDS; REDOX REACTIONS; SINGLE CRYSTALS; ULTRAVIOLET VISIBLE SPECTROSCOPY; X RAY CRYSTALLOGRAPHY;

4-TERT-BUTYLPYRIDINE; DENSITY FUNCTIONALS; NON-INNOCENT LIGANDS; O-AMINOTHIOPHENOL; SINGLE CRYSTAL X-RAY CRYSTALLOGRAPHY; SSBAUER SPECTROSCOPIES; THEORETICAL STUDY; UV-VIS SPECTROSCOPY;

IRON COMPOUNDS;

EID: 79960560534     PISSN: 00201693     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ica.2011.02.036     Document Type: Article

References (45)

1. S. Sproules, and K. Wieghardt Coord. Chem. Rev. 254 2010 1358
2. P. Ghosh, A. Begum, E. Bill, T. Weyhermüller, and K. Wieghardt Inorg. Chem. 42 2003 3208
3. P. Ghosh, E. Bill, T. Weyhermüller, and K. Wieghardt J. Am. Chem. Soc. 125 2003 3967
4. M.S. Elder, G.M. Prinz, P. Thornton, and D.H. Busch Inorg. Chem. 7 1968 2426
5. D. Sellmann, M. Hannakam, F. Knoch, and M. Moll Z. Naturforsch. 47b 1992 1545
6. P. Karsten, C. Maichle-Mössner, and J. Strähle Z. Anorg. Allg. Chem. 623 1997 1644
7. P. Ghosh, E. Bill, T. Weyhermüller, F. Neese, and K. Wieghardt J. Am. Chem. Soc. 125 2003 1293
8. D. Sellmann, S. Emig, F.W. Heinemann, and F. Knoch Angew. Chem., Int. Ed. Engl. 36 1997 1201
9. D. Sellmann, S. Emig, and F.W. Heinemann Angew. Chem., Int. Ed. Engl. 36 1997 1734
10. D. Sellmann, S. Emig, F.W. Heinemann, and F. Knoch Z. Naturforsch. 53b 1998 1461
11. C.C. Lu, E. Bill, T. Weyhermüller, E. Bothe, and K. Wieghardt J. Am. Chem. Soc. 2008 130
12. M. Ghosh, T. Weyhermüller, and K. Wieghardt Dalton Trans. 2008 5149
13. K. Chlopek, N. Muresan, F. Neese, and K. Wieghardt Chem. Eur. J. 13 2007 8390
14. C.R. Hess, T. Weyhermüller, E. Bill, and K. Wieghardt Inorg. Chem. 49 2010 5686
15. S. Sproules, R.R. Kapre, N. Roy, T. Weyhermüller, and K. Wieghardt Inorg. Chim. Acta 363 2010 2702
16. H. Keutel, I. Käpplinger, rE.-G. Jäger, M. Grodzicki, V. Schünemann, and A.X. Trautwein Inorg. Chem. 38 1999 2320
17. H. Chun, E. Bill, T. Weyhermüller, and K. Wieghardt Inorg. Chem. 42 2003 5612
18. S. Sinnecker, L.D. Slep, E. Bill, and F. Neese Inorg. Chem. 44 2005 2245
19. M.M. Khusniyarov, T. Weyhermüller, E. Bill, and K. Wieghardt J. Am. Chem. Soc. 131 2009 1208
20. G.M. Sheldrick, sadabs, Version 2006/1, Bruker-Siemens Area Detector Absorption and Other Corrections, Universität Göttingen, Germany, 2006.
21. shelxtl 6.14, Bruker AXS Inc., Madison, WI, USA, 2003.
22. G.M. Sheldrick, shelxl97, Universität Göttingen, Germany, 1997.
23. G.R. Hanson, K.E. Gates, C.J. Noble, M. Griffin, A. Mitchell, S. Benson, J. Inorg. Biochem. 98 (2004) 903.
24. F. Neese, orca, an Ab Initio, Density Functional and Semiempirical Electronic Structure Program Package, Version 2.7, Revision 1523, Universität Bonn, Bonn, Germany, 2009.
25. A.D. Becke J. Chem. Phys. 84 1986 4524
26. J.P. Perdew Phys. Rev. B 33 1986 8822
27. J.P. Perdew, and W. Yue Phys. Rev. B 33 1986 8800
28. E. van Lenthe, J.G. Snijders, and E.J. Baerends J. Chem. Phys. 105 1996 6505
29. E. van Lenthe, S. Faas, and J.G. Snijders Chem. Phys. Lett. 328 2000 107
30. A. Schäfer, H. Horn, and R. Ahlrichs J. Chem. Phys. 97 1992 2571
31. A. Schäfer, C. Huber, and R. Ahlrichs J. Chem. Phys. 100 1994 5829
32. P. Pulay Chem. Phys. Lett. 73 1980 393
33. P. Pulay J. Comput. Chem. 3 1992 556
34. C.T. Lee, W.T. Yang, and R.G. Parr Phys. Rev. B 37 1988 785
35. A.D. Becke J. Chem. Phys. 98 1993 5648
36. A.E. Reed, and F. Weinhold J. Chem. Phys. 78 1983 4066
37. A.E. Reed, R.B. Weinstock, and F. Weinhold J. Chem. Phys. 83 1985 735
38. A.E. Reed, L.A. Curtiss, and F. Weinhold Chem. Rev. 88 1988 899
39. F. Neese J. Phys. Chem. Solids 65 2004 781
40. molekel, Advanced Interactive 3D-Graphics for Molecule Sciences, Swiss National Supercomputing Center, .
41. L. Noodleman J. Chem. Phys. 74 1981 5737
42. L. Noodleman, D.A. Case, and A. Aizman J. Am. Chem. Soc. 110 1988 1001
43. L. Noodleman, and E.R. Davidson Chem. Phys. 109 1986 131
44. L. Noodleman, J.G. Norman, H.H. Osborne, A. Aizman, and D.A. Case J. Am. Chem. Soc. 107 1985 3418
45. L. Noodleman, C.Y. Peng, D.A. Case, and J.M. Monesca Coord. Chem. Rev. 144 1995 199