Skip to main content

A Chronicle About the Development of Electronic Structure Theories for Transition Metal Complexes

  • Chapter
  • First Online:
Molecular Electronic Structures of Transition Metal Complexes II

Part of the book series: Structure and Bonding ((STRUCTURE,volume 143))

Abstract

We review here the development of electronic structure theories for transition metal complexes from the 1950s to present days. The different methods are compared through applications to permanganate and other tetroxo systems.

This is a preview of subscription content, log in via an institution to check access.

Access this chapter

Chapter
USD 29.95
Price excludes VAT (USA)
  • Available as PDF
  • Read on any device
  • Instant download
  • Own it forever
eBook
USD 129.00
Price excludes VAT (USA)
  • Available as EPUB and PDF
  • Read on any device
  • Instant download
  • Own it forever
Softcover Book
USD 169.99
Price excludes VAT (USA)
  • Compact, lightweight edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info
Hardcover Book
USD 169.99
Price excludes VAT (USA)
  • Durable hardcover edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info

Tax calculation will be finalised at checkout

Purchases are for personal use only

Institutional subscriptions

References

  1. Becquerel J (1929) Z Phys 58:205

    Article  Google Scholar 

  2. Bethe H (1929) Ann Phys 3:133–208

    Article  CAS  Google Scholar 

  3. Van Vleck JH (1935) J Chem Phys 3:803–806

    Article  Google Scholar 

  4. Orgel LE (1960) An introduction to the transition-metal chemistry: ligand-field theory. Methuen, London

    Google Scholar 

  5. Ballhausen CJ (1962) Introduction to ligand field theory. McGraw-Hill, New York

    Google Scholar 

  6. Mulliken RS (1932) Phys Rev 40:55

    Article  CAS  Google Scholar 

  7. Ilse FE, Hartmann H (1951) Z Naturforsch 6a:751

    CAS  Google Scholar 

  8. Roothan CCJ (1951) Rev Mod Phys 23:69–89

    Article  Google Scholar 

  9. Hall GG (1951) Proc R Soc Lond A 205:541–552

    Article  CAS  Google Scholar 

  10. Bursten BE, Drummon FF, Li J (2003) Faraday Discuss 124:1

    Article  CAS  Google Scholar 

  11. Teltow J (1938) Z Phys Chem B 40:397

    Google Scholar 

  12. Holt SL, Ballhausen CJ (1967) Theor Chim Acta 7:313

    Article  CAS  Google Scholar 

  13. Wolfsberg M, Helmholz LJ (1952) J Chem Phys 20:837

    Article  CAS  Google Scholar 

  14. Hoffmann R (1963) J Chem Phys 39:1397–1412

    Article  CAS  Google Scholar 

  15. Hoffmann R (1982) Angew Chem Int Ed Engl 21:711–724

    Article  Google Scholar 

  16. Albright TA, Burdett JK, Whangbo MH (1985) Orbital interactions in chemistry. Wiley, New York

    Google Scholar 

  17. Burdett JK (1980) Molecular shapes: theoretical models of inorganic stereochemistry. Wiley, New York

    Google Scholar 

  18. Hall MB, Fenske RF (1972) Inorg Chem 11:768–775

    Article  CAS  Google Scholar 

  19. Hall MB (1978) J Am Chem Soc 100:6333–6338

    Article  CAS  Google Scholar 

  20. Pople JA, Santry DP, Segal GA (1965) J Chem Phys 43:S129

    Article  CAS  Google Scholar 

  21. Dewar MJS, Zoebisch EG, Healy EF, Stewart JJP (1985) J Am Chem Soc 107:3902

    Article  CAS  Google Scholar 

  22. Stewart JJP (1989) J Comput Chem 10:221

    Article  CAS  Google Scholar 

  23. Dewar MJS, Thiel W (1977) J Am Chem Soc 99:4899–4907

    Article  CAS  Google Scholar 

  24. Dahl JP, Ballhausen CJ (1968) Adv Quantum Chem 4:170

    Article  CAS  Google Scholar 

  25. Ziegler T (1974) Acta Chem Scand A28:29

    Article  Google Scholar 

  26. Truax DR, Geer JA, Ziegler T (1973) J Chem Phys 59:6662

    Article  CAS  Google Scholar 

  27. Zerner M (1991) In: Lipkowitz KB, Boyd DB (eds) Reviews in computational chemistry, vol 2. VCH, New York, p 313

    Chapter  Google Scholar 

  28. Marynick DA, Lipscomb WN (1982) Proc Natl Acad Sci USA 79:1341–1345

    Article  CAS  Google Scholar 

  29. Hillier IH, Saunders VR (1969) J Chem Soc Chem Commun 1275–1276

    Google Scholar 

  30. Veillard A (1969) J Chem Soc Chem Commun 1022–1023

    Google Scholar 

  31. Coutière M-M, Demuynck J, Veillard A (1972) Theor Chim Acta 27:281–287

    Article  Google Scholar 

  32. Dirac PAM (1930) Proc Cambridge Philos Soc 26:376

    Article  CAS  Google Scholar 

  33. Fermi E (1928) Z Phys 48:73

    Article  CAS  Google Scholar 

  34. Thomas H (1927) Proc Cambridge Philos Soc 23:542

    Article  CAS  Google Scholar 

  35. Slater JC (1951) Phys Rev 81:385

    Article  CAS  Google Scholar 

  36. Ziegler T, Rauk A, Baerends EJ (1977) Theor Chim Acta 43:261

    Article  CAS  Google Scholar 

  37. Slater JC (1974) The self-consistent field for molecules and solids: quantum theory of molecules and solids, vol 4. McGraw Hill, New York

    Google Scholar 

  38. Hohenberg P, Kohn W (1964) Phys Rev 136:864

    Article  Google Scholar 

  39. Johnson KH (1966) J Chem Phys 45:3085

    Article  CAS  Google Scholar 

  40. Korringa J (1947) J Physica 13:392

    Article  Google Scholar 

  41. Case DA (1982) Annu Rev Phys Chem 33:151

    Article  CAS  Google Scholar 

  42. Salahub DR, Messmer RP, Johnson KH (1976) Mol Phys 31:521

    Article  Google Scholar 

  43. Ellis DE, Painter GS (1970) Phys Rev B2:2887

    Google Scholar 

  44. Baerends EJ, Ellis DE, Ros P (1973) Chem Phys 2:41

    Article  CAS  Google Scholar 

  45. Sambe H, Felton RH (1975) J Chem Phys 62:1122

    Article  CAS  Google Scholar 

  46. Dunlap BI, Connolly JWD, Sabin JF (1979) J Chem Phys 71:4993

    Article  CAS  Google Scholar 

  47. Gunnarson O, Harris J, Jones RO (1977) Phys Rev 15:3027

    Article  Google Scholar 

  48. Becke AD (1988) J Chem Phys 88:2547

    Article  CAS  Google Scholar 

  49. Boerrigter PM, te Velde G, Baerends EJ (1988) Int J Quantum Chem 33:87

    Article  CAS  Google Scholar 

  50. Delley BJ (1990) Chem Phys 92:508

    CAS  Google Scholar 

  51. te Velde G, Baerends EJ (1992) J Comput Phys 99:84

    Article  Google Scholar 

  52. Pederson MR, Ackson MRKA (1990) Phys Rev 41:7453

    Article  Google Scholar 

  53. Delley BJ, Ellis E (1982) J Chem Phys 76:1949

    Article  CAS  Google Scholar 

  54. Ziegler T, Rauk A (1977) Theor Chim Acta 46:1

    CAS  Google Scholar 

  55. Versluis L, Ziegler T (1988) J Chem Phys 88:322

    Article  CAS  Google Scholar 

  56. Jacobsen H, Berces A, Swerhone DP, Ziegler T (1997) Comput Phys Commun 100:263–276

    Article  CAS  Google Scholar 

  57. Berces A, Dickson RM, Fan L, Jacobsen H, Swerhone DP, Ziegler T (1997) Comput Phys Commun 100:247–262

    Article  CAS  Google Scholar 

  58. Wolff SK (2005) Int J Quantum Chem 104:645

    Article  CAS  Google Scholar 

  59. Andzelm J, Salahub DR (1986) Int J Quantum Chem 14:1091

    Article  Google Scholar 

  60. Andzelm J (1991) In: Density functional methods in chemistry. Springer, New York

    Google Scholar 

  61. Dunlap DI, Rösch N (1990) Adv Quantum Chem 21:317

    Article  CAS  Google Scholar 

  62. Liu WJ, Wang F, Li LM (2003) J Theor Comput Chem 2:257–272

    Article  CAS  Google Scholar 

  63. Almlöf J, Korsel K, Faegri K Jr (1982) J Comput Chem 3:385

    Article  Google Scholar 

  64. Horn H, Weiss H, Häser M, Ehring M, Ahlrichs R (1991) J Comput Chem 12:1058

    Article  CAS  Google Scholar 

  65. Ahlrichs R, Tsereteli K (2001) J Comput Chem 23:306–309

    Article  CAS  Google Scholar 

  66. Boström J, Delcey MG, Aquilante F, Serrano-Andrés L, Pedersen TB, Lindh R (2010) J Chem Theor Comput 6:747–754

    Article  CAS  Google Scholar 

  67. Becke AD, Dickson RM (1990) J Chem Phys 92:3610

    Article  CAS  Google Scholar 

  68. Luthi HP, Siegbahn PEM, Almlof J (1985) J Phys Chem 89:2156

    Article  Google Scholar 

  69. Lüthi HP, Ammeter JA, Almlof J, Faegri K (1982) J Chem Phys 77:2002

    Article  Google Scholar 

  70. Rosch N, Jorg NH, Dunlap BI (1985) NATO ASZ 1:176

    Google Scholar 

  71. Dunlap BI (1986) J Phys Chem 90:5524

    Article  CAS  Google Scholar 

  72. Antolovic A, Davidson ER (1988) J Chem Phys 88:4967

    Article  CAS  Google Scholar 

  73. Versluis L, Ziegler T (1989) J Am Chem Soc 111:2018

    Article  CAS  Google Scholar 

  74. Tschinke V, Ziegler T (1990) J Chem Phys 93:8051–8060

    Article  CAS  Google Scholar 

  75. Buijse MA, Baerends EJ, Snijders JG (1989) Phys Rev A 40:4190–4202

    Article  CAS  Google Scholar 

  76. Becke AD (1986) J Chem Phys 85:7184

    Article  CAS  Google Scholar 

  77. Becke AD (1988) J Chem Phys 88:1053

    Article  CAS  Google Scholar 

  78. Becke AD (1993) J Chem Phys 98:5648

    Article  CAS  Google Scholar 

  79. Ziegler T, Tschinke V, Ursenbach CJ (1987) J Am Chem Soc 109:4827

    Google Scholar 

  80. Perdew JP (1986) Phys Rev B33:8822

    Google Scholar 

  81. Lee C, Yang W, Parr RG (1988) Phys Rev B 37:785

    Article  CAS  Google Scholar 

  82. Sholl DS, Steckel JA (2009) Density functional theory: a practical introduction. Wiley, Hoboken

    Google Scholar 

  83. Koch W, Holthausen MC (2000) A chemist’s guide to density functional theory. Wiley-VCH, New York

    Google Scholar 

  84. Burke K (2009) The ABC of DFT. http://dft.uci.edu/materials/bookABCDFT/gamma/g1.pdf

  85. Perdew JP (2009) Density functional theory. http://007-chbooks.blogspot.com/2009/07/density-functional-theory-john-p-perdew.html

  86. Becke AD, Johnson ER (2007) J Chem Phys 127:124108

    Article  CAS  Google Scholar 

  87. Johnson ER, Becke AD (2009) Can J Chem 87:1369

    Article  CAS  Google Scholar 

  88. Jensen F (2006) Introduction to computational chemistry, 2nd edn. Wiley, New York

    Google Scholar 

  89. Head-Gordon M, Pople JA, Frisch MJ (1988) Chem Phys Lett 153:503–506

    Article  CAS  Google Scholar 

  90. Olsen J, Ross BO, Jørgensen P, Aa. Jensen HJ (1988) J Chem Phys 89:2185

    Google Scholar 

  91. Finley J, Malmqvist P-A, Roos BO, Serrano-Andrés L (1998) Chem Phys Lett 288:299

    Article  CAS  Google Scholar 

  92. Goddard WA, Dunning TH, Hunt WJ, Hay PJ (1973) Acc Chem Res 6:368

    Article  CAS  Google Scholar 

  93. Shaik S, Hiberty PC (2008) A chemist’s guide to valence bond theory. Wiley-Interscience, New Jersey

    Google Scholar 

  94. Nakatsuji H, Hiraro K (1978) J Chem Phys 68:2053

    Article  CAS  Google Scholar 

  95. Johansen H (1972) Chem Phys Lett 17:569

    Article  CAS  Google Scholar 

  96. Wood MH (1973) Theoret Chim Acta 36:309

    Article  Google Scholar 

  97. Hsu H, Peterson C, Pitzer RM (1976) J Chern Phys 64:791

    Article  CAS  Google Scholar 

  98. Rettrup S (1978) Spin-coupled wave functions in ab initio SCF and CI calculations with application to the manganate ion. Dissertation, The Technical University of Denmark, DK-2800 Lyngby

    Google Scholar 

  99. Johansen H, Rettrup S (1983) Chern Phys 74:77

    Article  CAS  Google Scholar 

  100. Johansen H (1983) Mol Phys 49:1209

    Article  CAS  Google Scholar 

  101. Hillier H, Saunders VR (1970) Proc R Soc Lond A 320:161

    Article  CAS  Google Scholar 

  102. Hillier H, Saunders VR (1971) Chern Phys Lett 9:219

    Article  CAS  Google Scholar 

  103. Buijse M, Baerends EJ (1990) J Chem Phys 93:4129

    Article  CAS  Google Scholar 

  104. Kaupp M, Bühl M, Malkin VG (eds) (2002) Calculation of NMR and ESR parameters. Willey-VCH, Weinheim

    Google Scholar 

  105. Kaupp M, Malkin OL, Malkin VG (1997) J Chem Phys 106:9201

    Article  CAS  Google Scholar 

  106. Schreckenbach G, Ziegler T (1997) Int J Quantum Chem 61:899

    Article  CAS  Google Scholar 

  107. Khandogin J, Ziegler T (1999) Spectrochim Acta 55:607

    Article  Google Scholar 

  108. Malkina OL, Salahub DR, Malkin VG (1996) J Chem Phys 105:8793

    Article  CAS  Google Scholar 

  109. Autschbach J, Ziegler T (2000) J Chem Phys 113:9410

    Article  CAS  Google Scholar 

  110. Gaudoin R, Burke K (2004) Phys Rev Lett 93:173001–1

    Article  CAS  Google Scholar 

  111. Oliveira LN, Gross EKU, Kohn W (1988) Phys Rev A 37:2821

    Article  CAS  Google Scholar 

  112. Gidopoulos NI, Papaconstantinou PG, Gross EKU (2002) Phys Rev Lett 88:03300

    Article  CAS  Google Scholar 

  113. Levy M, Nagy A (1999) Phys Rev Lett 83:4361

    Article  CAS  Google Scholar 

  114. Slater JC, Wood JH (1971) Int J Quantum Chem 4S:3

    Google Scholar 

  115. Slater JC (1972) Adv Quantum Chem 6:1

    Article  CAS  Google Scholar 

  116. Levy M, Perdew JP (1985) Phys Rev A 32:2010

    Article  CAS  Google Scholar 

  117. Nagy A (1996) Phys Rev A 53:3660

    Article  CAS  Google Scholar 

  118. Besley N, Gilbert A, Gill P (2009) J Chem Phys 130:124308

    Article  CAS  Google Scholar 

  119. Liu TQ, Han WG, Himo F, Ullmann GM, Bashford D, Toutchkine A, Hahn KM, Noodleman L (2004) J Phys Chem A 108:3545–3555

    Article  CAS  Google Scholar 

  120. Gavnholt J, Olsen T, Engelund M, Schiötz J (2008) Phys Rev B 78:075441

    Article  CAS  Google Scholar 

  121. Zope R, Baruah T, Richardson S, Pederson M, Dunlap BI (2010) J Chem Phys 133:034301

    Article  CAS  Google Scholar 

  122. Runge RE, Gross EKU (1984) Phys Rev Lett 52:997

    Article  CAS  Google Scholar 

  123. Casida ME (1995) In: Chong DP (ed) Recent advances in density functional methods. World Scientific, Singapore, pp 155–193

    Chapter  Google Scholar 

  124. Casida ME (1999) Workshop proceedings of the joint ITP/INT workshop on time-dependent density functional theory, 15–17 April 1999 at http://www.itp.ucsb.edu/online/tddft_c99

  125. van Gisbergen SJA, Snijders JG (1995) J Chem Phys 103:9347

    Article  Google Scholar 

  126. Petersilka M, Grossmann UJ, Gross EKU (1996) Phys Rev Lett 76:12

    Article  Google Scholar 

  127. Bauernschmitt R, Ahlrichs R (1996) Chem Phys Lett 256:454

    Article  CAS  Google Scholar 

  128. Stratmann RE, Scuseria GE, Frisch MJ (1998) J Chem Phys 109:8218

    Article  CAS  Google Scholar 

  129. Helgaker T, Jørgensen P, Olsen J (2000) Molecular electronic-structure theory. Wiley, New York

    Google Scholar 

  130. Autschbach J, Ziegler T (2003) Coord Chem Rev 238:83

    Article  CAS  Google Scholar 

  131. McWeeny R (1982) Methods of molecular quantum mechanics, 2nd edn. Academic, London

    Google Scholar 

  132. Jacquemin D, Perpete EA, Ciofini I, Adamo C, Valero R, Zhao Y, Truhlar DG (2010) J Chem Theory Comput 6:2071

    Article  CAS  Google Scholar 

  133. Goerigk L, Grimme S (2010) J Chem Phys 132:184103

    Article  CAS  Google Scholar 

  134. Tawada Y, Tsuneda T, Yanagisawa S, Yanai T, Hirao K (2004) J Chem Phys 120:8425

    Article  CAS  Google Scholar 

  135. Song J-W, Watson MA, Hirao K (2009) J Chem Phys 131:144108

    Article  CAS  Google Scholar 

  136. Schreiber M, Silva-Junior M, Sauer S, Thiel W (2008) J Chem Phys 128:134110

    Article  CAS  Google Scholar 

  137. Stein T, Kronik L, Baer R (2010) J Am Chem Soc 131:2818

    Article  CAS  Google Scholar 

  138. Neugebauer J, Gritsenko O, Baerends EJ (2006) J Chem Phys 124:214102

    Article  CAS  Google Scholar 

  139. Schipper PRT, Gritsenko OV, van Gisberger SJA, Baerends EJ (2000) J Chem Phys 112:1344–1352

    Article  CAS  Google Scholar 

  140. Gritsenko O, Baerends EJ (2004) J Chem Phys 121:655–660

    Article  CAS  Google Scholar 

  141. Ziegler T, Krykunov M (2010) J Chem Phys 133:074104

    Article  CAS  Google Scholar 

  142. Ziegler T, Seth M, Krykunov M, Autschbach J, Wang F (2009) J Mol Struct Theochem 914:106

    Article  CAS  Google Scholar 

  143. Ziegler T, Seth M, Krykunov M, Autschbach J (2008) J Chem Phys 129:184114

    Article  CAS  Google Scholar 

  144. Ziegler T, Seth M, Krykunov M, Autschbach J, Wang F (2009) J Chem Phys 130:154102

    Article  CAS  Google Scholar 

  145. Cullen J, Krykunov M, Ziegler T (2011) Chem Phys doi: 10.1016/j.chemphys.2011.05.021

  146. Hirata S, Head-Gordon SM (1999) Chem Phys Lett 314:291

    Article  CAS  Google Scholar 

  147. Ballhausen CJ (1977) In: Segal GA (ed) Semi-empirical methods of electronic calculation, Part B. Plenum Press, New York

    Google Scholar 

  148. Lawley KP (1987) In: Advances in chemical Physics, vol 67. Wiley, New York

    Google Scholar 

  149. Koch H, Christiansen O, Jørgensen P, Sanchez de Merás AM, Helgaker T (1997) J Chem Phys 106:1808

    Google Scholar 

  150. Nooijen M, Bartlett RJ (1997) J Chem Phys 106:6441

    Article  CAS  Google Scholar 

  151. Bartlett RJ, Stanton JF (2007) Applications of post-Hartree–Fock methods: a tutorial. In: Lipkowitz KB, Boyd DB (eds) Reviews in computational chemistry, vol 5. VCH, New York

    Google Scholar 

  152. Pierloot K (2011) Int J Quant Chem (Published online)

    Google Scholar 

  153. Special issue on electronic structure of metal complexes (2003) Faraday Discuss 124:1–455

    Google Scholar 

  154. Nooijen M (1999) J Chem Phys 11:10815

    Article  Google Scholar 

  155. Nooijen M, Lotrich V (2000) J Chem Phys 111:494

    Article  Google Scholar 

  156. Nakai H, Ohmori Y, Nakatsuji H (1991) J Chem Phys 95:8287

    Article  CAS  Google Scholar 

  157. Johnson KH, Smith FC Jr (1971) Chem Phys Lett 10:219

    Article  CAS  Google Scholar 

  158. Ziegler T, Rauk A, Baerends EJ (1976) Chem Phys 16:209

    Article  CAS  Google Scholar 

  159. Stückel AC, Daul CA, Güdel HU (1997) J Chem Phys 107:4606

    Article  Google Scholar 

  160. Neugebauer J, Baerends EJ, Nooijen M (2005) J Phys Chem A 109:1168

    Article  CAS  Google Scholar 

  161. Fenske KF, Sweeney C (1964) Inorg Chem 3:1105

    Article  CAS  Google Scholar 

  162. Viste A, Gray HB (1964) Inorg Chem 3:1113

    Article  CAS  Google Scholar 

  163. Dahl JP, Johansen H (1968) Theor Chim Acta 11:8

    Article  CAS  Google Scholar 

  164. Oleari L, De Michelis G, Di Sipio L (1966) Mol Phys 10:111

    Article  CAS  Google Scholar 

  165. Brown RD, James BH, O’Dwyer MF, Roby KR (1967) Chem Phys Lett 1:459

    Article  CAS  Google Scholar 

  166. Canadine RM, Hillier IH (1969) J Chem Phys 50:2984

    Article  CAS  Google Scholar 

  167. Ballhausen CJ, Gray HB (1971) Electronic structures of metal complexes. In: Martell AE (ed) Coordination chemistry, vol 1. Van Norstrand Reinhold, New York

    Google Scholar 

  168. van Gisbergen SJA, Groeneveld JA, Rosa A, Snijders JG, Baerends EJ (1999) J Phys Chem A 103:6835

    Article  CAS  Google Scholar 

  169. Boulet P, Chermette H, Daul CA, Gilardoni F, Weber J, Zuber G (2001) J Phys Chem A 105:885

    Article  CAS  Google Scholar 

  170. Jitsuhiro S, Nakai H, Hada M, Nakatsuji H (1994) J Chem Phys 101:1029

    Article  CAS  Google Scholar 

  171. Seth M, Krykunov M, Ziegler T, Autschbach J (2008) J Chem Phys 128:234102

    Article  CAS  Google Scholar 

  172. Seth M, Ziegler T (2010) Adv Inorg Chem 62:41–109

    Article  CAS  Google Scholar 

  173. Ziegler T, Autschbach J (2005) J Chem Rev 105:2695

    Article  CAS  Google Scholar 

Download references

Acknowledgement

T.Z. would like to thank the Canadian government for a Canada research chair in theoretical inorganic chemistry and NSERC for financial support. Thanks also go to Drs. M. Seth and M. Krykunov for many interesting discussions.

Author information

Authors and Affiliations

Authors

Corresponding author

Correspondence to Tom Ziegler .

Editor information

Editors and Affiliations

Rights and permissions

Reprints and permissions

Copyright information

© 2011 Springer-Verlag Berlin Heidelberg

About this chapter

Cite this chapter

Ziegler, T. (2011). A Chronicle About the Development of Electronic Structure Theories for Transition Metal Complexes. In: Mingos, D., Day, P., Dahl, J. (eds) Molecular Electronic Structures of Transition Metal Complexes II. Structure and Bonding, vol 143. Springer, Berlin, Heidelberg. https://doi.org/10.1007/430_2011_47

Download citation

Publish with us

Policies and ethics