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Quantum Chemistry and Mössbauer Spectroscopy

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Mössbauer Spectroscopy and Transition Metal Chemistry

Abstract

The underlying physics and analysis of Mössbauer spectra have been explained in detail in Chap. 4. In that chapter, the principles of how a spectrum is parameterized in terms of spin-Hamiltonian (SH) parameters and the physical origin of these SH parameters have been clarified. Many Mössbauer studies, mainly for 57Fe, have been performed and there is a large body of experimental data concerning electric- and magnetic-hyperfine interactions that is accessible through the Mössbauer Effect Database.

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References

  1. Parr, R.G., Yang, W.: Density Functional Theory of Atoms and Molecules. Oxford University Press, Oxford (1989)

    Google Scholar 

  2. Koch, W., Holthausen, M.C.: A Chemist’ Guide to Density Functional Theory. Wiley, Weinheim (2000)

    Google Scholar 

  3. Neese, F., Solomon, E.I.: Calculation and interpretation of spin-Hamiltonian parameters in transition metal complexes. In: Miller, J.S., Drillon, M. (eds.) Magnetoscience – From Molecules to Materials, vol. 4, p. 345. Wiley, Weinheim (2003)

    Chapter  Google Scholar 

  4. Neese, F.: Zero-field splitting. In: Kaupp, M., Bühl, M., Malkin, V. (eds.) The Quantum Chemical Calculation of NMR and EPR Properties, p. 541. Wiley, Heidelberg (2004)

    Chapter  Google Scholar 

  5. Neese, F.: J. Biol. Inorg. Chem. 11, 702 (2006)

    Article  CAS  Google Scholar 

  6. Neese, F., Petrenko, T., Ganyushin, D., Olbrich, G.: Coord. Chem. Rev. 251, 288 (2007)

    Article  CAS  Google Scholar 

  7. Petrenko, T., Sturhahn, W., Neese, F.: Hyperfine Interact. 175, 165 (2007)

    Article  CAS  Google Scholar 

  8. Sinnecker, S., Neese, F.: Theoretical bioinorganic spectroscopy. In: Reiher, M. (ed.) Atomistic Approaches in Modern Biology: from Quantum Chemistry to Molecular Simulations, p. 47. Springer, Berlin (2007)

    Chapter  Google Scholar 

  9. Neese, F.: Biol. Mag. Res. 28, 175 (2008)

    Article  CAS  Google Scholar 

  10. Neese, F.: Coord. Chem. Rev. 253, 526 (2009)

    Article  CAS  Google Scholar 

  11. Römelt, M., Ye, S., Neese, F.: Inorg. Chem. 48, 784 (2009)

    Article  CAS  Google Scholar 

  12. Li, J., Noodleman, L., Case, D.A.: Electronic structure calculations: Density functional methods with applications to transition metal complexes. In: Solomon, E.I., Lever, A.B.P. (eds.) Inorganic Electronic Structure and Spectroscopy, vol. 1, p. 661. Wiley, New York (1999)

    Google Scholar 

  13. McWeeny, R.: Methods of Molecular Quantum Mechanics. Academic, London (1992)

    Google Scholar 

  14. Neese, F.: J. Phys. Chem. A 105, 4290 (2001)

    Article  CAS  Google Scholar 

  15. Strange, P.: Relativistic Quantum Mechanics. Cambridge University Press, Cambridge (1998)

    Book  Google Scholar 

  16. Nieuwport, W.C., Post, D., van Duijnen, P.T.: Phys. Rev. B 17, 91 (1978)

    Google Scholar 

  17. Lovell, T., Han, W.G., Liu, T., Noodleman, L.: J. Am. Chem. Soc. 124, 5890 (2002)

    Article  CAS  Google Scholar 

  18. Lovell, T., Li, J., Case, D.A., Noodleman, L.: J. Am. Chem. Soc. 124, 4546 (2002)

    Article  CAS  Google Scholar 

  19. Neese, F.: Inorg. Chim. Acta 337, 181 (2002)

    Article  Google Scholar 

  20. Vramasu, V.V., Bominaar, E.L., Meyer, J., Münck, E.: Inorg. Chem. 41, 6358 (2002)

    Article  CAS  Google Scholar 

  21. Zhang, Y., Mao, J., Oldfield, E.: J. Am. Chem. Soc. 124, 7829 (2002)

    Article  CAS  Google Scholar 

  22. Zhang, Y., Mao, J.H., Oldfield, E.: J. Am. Chem. Soc. 124, 7829 (2002)

    Article  CAS  Google Scholar 

  23. Liu, T.Q., Lovell, T., Han, W.G., Noodleman, L.: Inorg. Chem. 42, 5244 (2003)

    Article  CAS  Google Scholar 

  24. Neese, F.: Curr. Opin. Chem. Biol. 7, 125 (2003)

    Article  CAS  Google Scholar 

  25. Sinnecker, S., Slep, L.D., Bill, E., Neese, F.: Inorg. Chem. 44, 2245 (2005)

    Article  CAS  Google Scholar 

  26. Han, W.G., Liu, T.Q., Lovell, T., Noodleman, L.: J. Comp. Chem. 27, 1292 (2006)

    Article  CAS  Google Scholar 

  27. Lovell, T., Li, J., Liu, T.Q., Case, D.A., Noodleman, L.: J. Am. Chem. Soc. 123, 12392 (2001)

    Article  CAS  Google Scholar 

  28. Lovell, T., Li, J., Noodleman, L.: Inorg. Chem. 40, 5251 (2001)

    Article  CAS  Google Scholar 

  29. Lovell, T., Han, W.G., Liu, T.Q., Noodleman, L.: J. Am. Chem. Soc. 124, 5890 (2002)

    Article  CAS  Google Scholar 

  30. Lovell, T., Li, J., Case, D.A., Noodleman, L.: J. Biol. Inorg. Chem. 7, 735 (2002)

    Article  CAS  Google Scholar 

  31. Zhang, Y., Mao, J.H., Godbout, N., Oldfield, E.: J. Am. Chem. Soc. 124, 13921 (2002)

    Article  CAS  Google Scholar 

  32. Ghosh, P., Bill, E., Weyhermüller, T., Neese, F., Wieghardt, K.: J. Am. Chem. Soc. 125, 1293 (2003)

    Article  CAS  Google Scholar 

  33. Han, W.G., Lovell, T., Liu, T.Q., Noodleman, L.: Inorg. Chem. 42, 2751 (2003)

    Article  CAS  Google Scholar 

  34. Lim, M.H., Rohde, J.U., Stubna, A., Bukowski, M.R., Costas, M., Ho, R.Y.N., Münck, E., Nam, W., Que, L.: Proc. Natl. Acad. Sci. USA. 100, 3665 (2003)

    Article  CAS  Google Scholar 

  35. Lovell, T., Himo, F., Han, W.G., Noodleman, L.: Coord. Chem. Rev. 238, 211 (2003)

    Article  CAS  Google Scholar 

  36. Neese, F.: Curr. Opin. Chem. Biol. 7, 125 (2003)

    Article  CAS  Google Scholar 

  37. Slep, L.D., Mijovilovich, A., Meyer-Klaucke, W., Weyhermüller, T., Bill, E., Bothe, E., Neese, F., Wieghardt, K.: J. Am. Chem. Soc. 125, 15554 (2003)

    Article  CAS  Google Scholar 

  38. Slep, L.D., Neese, F.: Angew. Chem. Int. Ed. 42, 2942 (2003)

    Article  CAS  Google Scholar 

  39. Zhang, Y., Gossman, W., Oldfield, E.: J. Am. Chem. Soc. 125, 16387 (2003)

    Article  CAS  Google Scholar 

  40. Zhang, Y., Oldfield, E.: J. Phys. Chem. A 107, 4147 (2003)

    Article  CAS  Google Scholar 

  41. Zhang, Y., Oldfield, E.: J. Phys. Chem. B 107, 7180 (2003)

    Google Scholar 

  42. Garcia Serres, R., Grapperhaus, C.A., Bothe, E., Bill, E., Weyhermüller, T., Neese, F., Wieghardt, K.: J. Am. Chem. Soc. 126, 5138 (2004)

    Article  CAS  Google Scholar 

  43. Han, W.G., Lovell, T., Liu, T.Q., Noodleman, L.: Inorg. Chem. 43, 613 (2004)

    Article  CAS  Google Scholar 

  44. Kaizer, J., Klinker, E.J., Oh, N.Y., Rohde, J.-U., Song, W.J., Stubna, A., Kim, J., Münck, E., Nam, W., Que Jr., L.: J. Am. Chem. Soc. 126, 472 (2004)

    Article  CAS  Google Scholar 

  45. Liu, T.Q., Lovell, T., Han, W.G., Noodleman, L.: Inorg. Chem. 43, 6858 (2004)

    Article  CAS  Google Scholar 

  46. Zhang, Y., Oldfield, E.: J. Am. Chem. Soc. 126, 9494 (2004)

    Article  CAS  Google Scholar 

  47. Aliaga-Alcade, N., DeBeer George, S., Bill, E., Wieghardt, K., Neese, F.: Angew. Chem. Int. Ed. 44, 2908 (2005)

    Article  CAS  Google Scholar 

  48. Han, W.G., Liu, T.Q., Lovell, T., Noodleman, L.: J. Am. Chem. Soc. 127, 15778 (2005)

    Article  CAS  Google Scholar 

  49. Jensen, M.P., Costas, M., Ho, R.Y.N., Kaizer, J., Mairata i Payeras, A., Münck, E., Que Jr., L., Rohde, J.-U., Stubna, A.: J. Am. Chem. Soc. 127, 10512 (2005)

    Article  CAS  Google Scholar 

  50. Pestovsky, O., Stoian, S., Bominaar, E.L., Shan, X.P., Münck, E., Que Jr., L., Bakac, A.: Angew. Chem. Int. Ed. 44, 6871 (2005)

    Article  CAS  Google Scholar 

  51. Praneeth, V.K.K., Neese, F., Lehnert, N.: Inorg. Chem. 44, 2570 (2005)

    Article  CAS  Google Scholar 

  52. Ray, K., Begum, A., Weyhermüller, T., Piligkos, S., van Slageren, J., Neese, F., Wieghardt, K.: J. Am. Chem. Soc. 127, 4403 (2005)

    Article  CAS  Google Scholar 

  53. Sastri, C.V., Park, M.J., Ohta, T., Jackson, T.A., Stubna, A., Seo, M.S., Lee, J., Kim, J., Kitagawa, T., Münck, E., Que Jr., L., Nam, W.: J. Am. Chem. Soc. 127, 12494 (2005)

    Article  CAS  Google Scholar 

  54. Stoian, S., Pestovsky, O., Bominaar, E. L., Münck, E., Que, L., Jr., Bakac, A.: Mössbauer Evidence for an Fe(IV)=O Species in Acidic Aqueous Solution. In: ICBIC-12 Proceedings, Minneapolis 2005

    Google Scholar 

  55. Bart, S.C., Chlopek, K., Bill, E., Bouwkamp, M.W., Lobkovsky, E., Neese, F., Wieghardt, K., Chirik, P.J.: J. Am. Chem. Soc. 128, 13901 (2006)

    Article  CAS  Google Scholar 

  56. Berry, J.F., Bill, E., Bothe, E., George, S.D., Mienert, B., Neese, F., Wieghardt, K.: Science 312, 1937 (2006)

    Article  CAS  Google Scholar 

  57. Berry, J.F., Bill, E., Bothe, E., Neese, F., Wieghardt, K.: J. Am. Chem. Soc. 128, 13515 (2006)

    Article  CAS  Google Scholar 

  58. Berry, J.F., Bill, E., Garcia-Serres, R., Neese, F., Weyhermüller, T., Wieghardt, K.: Inorg. Chem. 45, 2027 (2006)

    Article  CAS  Google Scholar 

  59. Han, W.G., Liu, T.Q., Lovell, T., Noodleman, L.: J. Inorg. Biochem. 100, 771 (2006)

    Article  CAS  Google Scholar 

  60. Neese, F.: J. Inorg. Biochem. 100, 716 (2006)

    CAS  Google Scholar 

  61. Patra, A.K., Bill, E., Bothe, E., Chlopek, K., Neese, F., Weyhermüller, T., Stobie, K., Ward, M.D., McCleverty, J.A., Wieghardt, K.: Inorg. Chem. 45, 7877 (2006)

    Article  CAS  Google Scholar 

  62. Kirchner, B., Wennmohs, F., Ye, S.F., Neese, F.: Curr. Opin. Chem. Biol. 11, 134 (2007)

    Article  CAS  Google Scholar 

  63. Petrenko, T., DeBeer George, S., Aliaga-Alcalde, N., Bill, E., Mienert, B., Xiao, Y., Guo, Y., Sturhahn, W., Cramer, S.P., Wieghardt, K., Neese, F.: J. Am. Chem. Soc. 129, 11053 (2007)

    Article  CAS  Google Scholar 

  64. Ray, K., Petrenko, T., Wieghardt, K., Neese, F.: Dalton Trans. 1552 (2007)

    Google Scholar 

  65. DeBeer George, S., Berry, J.F., Neese, F.: Phys. Chem. Chem. Phys. 10, 4361 (2008)

    Article  CAS  Google Scholar 

  66. Meyer, K., Bill, E., Mienert, B., Weyhermüller, T., Wieghardt, K.: J. Am. Chem. Soc. 121, 4859 (1999)

    Article  CAS  Google Scholar 

  67. Trautwein, A.X., Harris, F.E., Freeman, A.J., Desclaux, J.P.: Phys. Rev. B 11, 4101 (1975)

    Google Scholar 

  68. Mastalerz, R., Lindh, R., Reiher, M.: Chem. Phys. Lett. 456, 157 (2008)

    Article  CAS  Google Scholar 

  69. Meykens, A., Coussement, R., Ladrière, J., Cogneau, M., Bogè, M., Auric, P., Bouchez, R., Benabed, D., Godard, J.: Phys. Rev. B 21, 3816 (1980)

    Google Scholar 

  70. Daniel, H., Hartmann, F., Pitesa, B.: Z. Naturforsch. A 40, 539 (1985)

    CAS  Google Scholar 

  71. Filatov, M.: J. Chem. Phys. 127, 084101 (2007)

    Article  CAS  Google Scholar 

  72. Kurian, R., Filatov, M.: J. Chem. Theo. Comp. 4, 278 (2008)

    Article  CAS  Google Scholar 

  73. Filatov, M.: Coord. Chem. Rev. 253, 594 (2009)

    Article  CAS  Google Scholar 

  74. Schweiger, A., Jeschke, G.: Principles of Pulse Electron Paramagnetic Resonance. Oxford University Press, Oxford (2001)

    Google Scholar 

  75. Godbout, N., Havlin, R., Salzmann, R., Debrunner, P.G., Oldfield, E.: J. Phys. Chem. A 102, 2342 (1998)

    Article  Google Scholar 

  76. Havlin, R.H., Godbout, N., Salzmann, R., Wojdelski, M., Arnold, W., Schulz, C.E., Oldfield, E.: J. Am. Chem. Soc. 120, 3114 (1998)

    Article  Google Scholar 

  77. Wolny, J.A., Paulsen, H., Winkler, H., Trautwein, A.X., Tuchagues, J.P.: Hyperfine Interact. 166, 495 (2006)

    Article  CAS  Google Scholar 

  78. Dufek, P., Blaha, P., Schwarz, K.: Phys. Rev. Lett. 75, 3545 (1995)

    Article  CAS  Google Scholar 

  79. Neese, F., Solomon, E.I.: Inorg. Chem. 37, 6568 (1998)

    Article  CAS  Google Scholar 

  80. Deaton, J.C., Gebhard, M.S., Solomon, E.I.: Inorg. Chem. 28, 877 (1989)

    Article  CAS  Google Scholar 

  81. Gebhard, M.S., Deaton, J.C., Koch, S.A., Millar, M., Solomon, E.I.: J. Am. Chem. Soc. 112, 2217 (1990)

    Article  CAS  Google Scholar 

  82. Price, J.C., Barr, E.W., Tirupati, B., Bollinger, J.M., Krebs, C.: Biochemistry 42, 7497 (2003)

    Article  CAS  Google Scholar 

  83. Rohde, J.-U., In, J.-H., Lim, M.H., Brennessel, W.W., Bukowski, M.R., Stubna, A., Münck, E., Nam, W., Que Jr., L.: Science 299, 1037 (2003)

    Article  CAS  Google Scholar 

  84. Hess, B.A., Marian, C.M., Wahlgren, U., Gropen, O.: Chem. Phys. Lett. 251, 365 (1996)

    Article  CAS  Google Scholar 

  85. Neese, F.: J. Chem. Phys. 122, 034107 (2005)

    Article  CAS  Google Scholar 

  86. Neese, F.: J. Chem. Phys. 118, 3939 (2003)

    Article  CAS  Google Scholar 

  87. Kossmann, S., Kirchner, B., Neese, F.: Mol. Phys. 105, 2049 (2007)

    Article  CAS  Google Scholar 

  88. Munzarova, M., Kaupp, M.: J. Phys. Chem. A 103, 9966 (1999)

    Article  CAS  Google Scholar 

  89. Neese, F.: J. Chem. Phys. 115, 11080 (2001)

    Article  CAS  Google Scholar 

  90. Neese, F.: J. Chem. Phys. 127, 164112 (2007)

    Article  CAS  Google Scholar 

  91. Neese, F.: Int. J. Quant. Chem. 83, 104 (2001)

    Article  CAS  Google Scholar 

  92. Ganyushin, D., Neese, F.: J. Chem. Phys. 125, 024103 (2006)

    Article  CAS  Google Scholar 

  93. Neese, F.: J. Am. Chem. Soc. 128, 10213 (2006)

    Article  CAS  Google Scholar 

  94. Oosterhuis, W.T., Lang, G.: J. Chem. Phys. 58, 4757 (1973)

    Article  CAS  Google Scholar 

  95. Schöneboom, J.C., Neese, F., Thiel, W.: J. Am. Chem. Soc. 127, 5840 (2005)

    Article  CAS  Google Scholar 

  96. Paulsen, H., Winkler, H., Trautwein, A.X., Grünsteudel, H., Rusanov, V., Toftlund, H.: Phys. Rev. B 59, 975 (1999)

    Google Scholar 

  97. Paulsen, H., Benda, R., Herta, C., Schünemann, V., Chumakov, A.I., Duelund, L., Winkler, H., Toftlund, H., Trautwein, A.X.: Phys. Rev. Lett. 86, 1351 (2001)

    Article  CAS  Google Scholar 

  98. Sage, J.T., Paxson, C., Wyllie, G.R.A., Sturhahn, W., Durbin, S.M., Champion, P.M., Alp, E.E., Scheidt, W.R.: J. Phys. Condens. Matt. 13, 7707 (2001)

    Article  CAS  Google Scholar 

  99. Rai, B.K., Durbin, S.M., Prohofsky, E.W., Sage, J.T., Wyllie, G.R.A., Ellison, M.K., Scheidt, W.R., Sturhahn, W., Alp, E.E.: Phys. Rev. E 66, 051904 (2002)

    Google Scholar 

  100. Rai, B.K., Durbin, S.M., Prohofsky, E.W., Sage, J.T., Wyllie, G.R.A., Scheidt, W.R., Sturhahn, W., Alp, E.E.: Biophys. J. 82, 2951 (2002)

    Article  CAS  Google Scholar 

  101. Leu, B.M., Zgiersky, M.Z., Graeme, R.A.W., Scheidt, W.R., Sturhahn, W., Alp, E.E., Durbin, S.M., Sage, J.T.: J. Am. Chem. Soc. 126, 4211 (2004)

    Article  CAS  Google Scholar 

  102. Leu, B.M., Silvernail, N.J., Zgiersky, M.Z., Graeme, R.A.W., Ellison, M.K., Scheidt, W.R., Zhao, J., Sturhahn, W., Alp, E.E., Sage, J.T.: Biophys. J. 92, 3764 (2007)

    Article  CAS  Google Scholar 

  103. Achterhold, K., Ostermann, A., van Bürck, U., Potzel, W., Chumakov, A. I., Baron, A. Q. R., Rüffer, R., Parak, F.: Eur. Biophys. J. 221 (1997)

    Google Scholar 

  104. Parak, F., Achterhold, K.: Hyperfine Interact. 123–124, 825 (1999)

    Article  Google Scholar 

  105. Sage, J.T., Durbin, S.M., Sturhahn, W., Wharton, D.C., Champion, P.M., Hession, P., Sutter, J., Alp, E.E.: Phys. Rev. Lett. 86, 4966 (2001)

    Article  CAS  Google Scholar 

  106. Achterhold, K., Keppler, C., Ostermann, A., van Bürck, U., Sturhahn, W., Alp, E.E., Parak, F.: Phys. Rev. E 65, 051916 (2002)

    Google Scholar 

  107. Xiao, Y., Fisher, K., Smith, M.C., Newton, W.E., Case, D.A., George, S.J., Wang, H., Sturhahn, W., Alp, E.E., Zhao, J., Yoda, J., Cramer, S.P.: J. Am. Chem. Soc. 128, 7608 (2006)

    Article  CAS  Google Scholar 

  108. Aliaga-Alcalde, M., George, S.D., Mienert, B., Bill, E., Wieghardt, K., Neese, F.: Angew. Chem. Int. Ed. 44, 2908 (2005)

    Article  CAS  Google Scholar 

  109. Sÿrajer, V., Reinisch, L., Champion, P.M.: J. Am. Chem. Soc. 110, 6656 (1988)

    Article  Google Scholar 

  110. Sage, J.T., Champion, P.M.: Small substrate recognition in heme proteins. In: Suslick, K.S. (ed.) Comprehensive Supramolecular Chemistry. Pergamon, Oxford (1996)

    Google Scholar 

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Authors and Affiliations

  1. Lehrstuhl für Theoretische Chemie, Universität Bonn, Bonn, Germany

    Frank Neese

  2. Max-Planck Institut für Bioanorganische Chemie, Mülheim an der Ruhr, Germany

    Taras Petrenko

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  1. Frank Neese
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  2. Taras Petrenko
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Neese, F., Petrenko, T. (2011). Quantum Chemistry and Mössbauer Spectroscopy. In: Mössbauer Spectroscopy and Transition Metal Chemistry. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-540-88428-6_5

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