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Theoretical Treatment of Organometallic Reaction Mechanisms and Catalysis

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Organometallic Bonding and Reactivity

Part of the book series: Topics in Organometallic Chemistry ((TOPORGAN,volume 4))

Abstract

We review here the theoretical methods that are currently in use for studying organometallic reactions. Selected examples are taken from the field of homogeneous catalysis, with particular emphasis on olefin polymerization processes. These are chosen to illustrate the importance of the choice of the model; the various techniques that are used to characterize the transition state; the influence of electron correlation to account for weak interactions; the use of QM/MM methods to model the steric effects of bulky ligands. Special attention is paid to dynamic simulations that have recently been introduced in such studies, and to the inclusion of solvent effects.

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References

  1. Koga N, Morokuma K (1991) Chem Rev 91:823

    Article  CAS  Google Scholar 

  2. Ziegler T (1991) Chem Rev 91:651

    Article  CAS  Google Scholar 

  3. Ziegler T (1995) Can J Chem 73:743

    Article  CAS  Google Scholar 

  4. Dedieu A (ed) (1992) Transition metal hydrides. VCH, New York

    Google Scholar 

  5. Yoshida S, Sakaki S, Kobayashi H (1994) Electronic processes in catalysis. VCH, New York

    Google Scholar 

  6. Musaev DG, Matsubara T, Mebel AM, Koga N, Morokuma K (1995) Pure Appl Chem 67:257

    Article  CAS  Google Scholar 

  7. Musaev DG, Morokuma K (1996) In: Prigogine I, Rice SA (eds) Advances in chemical physics. Wiley, New York, Vol. XCV, p 61

    Chapter  Google Scholar 

  8. Simons J (1991) J Phys Chem 95:1017

    Article  CAS  Google Scholar 

  9. Salahub DR, Zerner M (eds) (1991) Metal-ligand interactions: from atoms, to clusters, to surfaces, Kluwer Dordrecht, The Netherlands

    Google Scholar 

  10. van Leeuwen PWNM, van Lenthe JH, Morokuma K (eds) (1994) Theoretical aspects of homogeneous catalysis, applications of ab initio molecular orbital theory, Kluwer Dordrecht, The Netherlands

    Google Scholar 

  11. Veillard A (1991) Chem Rev 91:743

    Article  CAS  Google Scholar 

  12. Bauschlicher CW, Langhoff SR, Partridge, H (1995) In: Yarkony DR (ed) Modern electronic structure theory. World Scientific, London

    Google Scholar 

  13. Frenking G, Antes I, Böhme M, Dapprich S, Ehlers AW, Jonas J, Neuhaus A, Otto M, Stegmann R, Veldkamp A, Vyboishchikov SF (1996) In: Lipkowitz KB, Boyd DB (eds) Reviews in computational chemistry. VCH, New York, vol 8, p 63

    Chapter  Google Scholar 

  14. Siegbahn PEM (1996) In: Prigogine I, Rice SA (eds) Advances in chemical physics. Wiley, New York, vol XCIII, p 333

    Chapter  Google Scholar 

  15. Hoffmann R (1963) J Chem Phys 39:1397

    Article  CAS  Google Scholar 

  16. Woodward RB, Hoffmann R (1970) The conservation of orbital symmetry, Verlag Chemie, Weinheim, Germany

    Google Scholar 

  17. Pearson RG (1976) Symmetry rules for chemical reactions. Wiley, New York

    Google Scholar 

  18. Albright TA (1985) Tetrahedron 38:1339

    Article  Google Scholar 

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

    Google Scholar 

  20. Hoffmann R (1981) Science 211:995

    Article  CAS  Google Scholar 

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

    Article  Google Scholar 

  22. Whangbo MH, Schlegel BH, Wolfe S (1977) J Am Chem Soc 97:1296

    Article  Google Scholar 

  23. Allón C, Alvarez S (1996) Inorg Chem 35:3137

    Article  Google Scholar 

  24. Salem L (1982) Electrons in chemical reactions: first principles. Wiley, New York

    Google Scholar 

  25. Turro NJ (1978) Modern molecular photochemistry. Benjamin, Menlo Park, California

    Google Scholar 

  26. Schlegel HB (1995) In: Modern electronic structure Theory, Part I. World Scientific, London, p 459

    Google Scholar 

  27. Müller K (1980) Angew Chem Int Ed Engl 19:1

    Article  Google Scholar 

  28. Pulay P (1995) In: Modern electronic structure theory, Part II. World Scientific, London, p 1191

    Google Scholar 

  29. Pulay P (1987) Adv Chem Phys 69:241

    Article  CAS  Google Scholar 

  30. Jørgensen P, Simons J (eds) (1986) Geometrical derivatives of energy surfaces and molecular properties. Reidel, Dordrecht

    Google Scholar 

  31. Helgaker T, Jørgensen P (1988) Adv Quant Chem 19:183

    Article  CAS  Google Scholar 

  32. Fukui K (1981) Acc Chem Res 14:363

    Article  CAS  Google Scholar 

  33. Gonzales Schlegel HB (1994) J Phys Chem 94:5523

    Article  Google Scholar 

  34. Gonzales Schlegel HB (1989) J Chem Phys 90:2154

    Article  Google Scholar 

  35. Ishida K, Morokuma K, Komornicki A (1977) J Chem Phys 66:2153

    Article  CAS  Google Scholar 

  36. Espinosa-Garcia J, Corchardo JC (1995) J Phys Chem 99:8613

    Article  CAS  Google Scholar 

  37. Bartlett RJ, Stanton JF (1994) In: Lipkowitz KB, Boyd DB (eds) Reviews in computational chemistry, VCH, New York, p 65

    Chapter  Google Scholar 

  38. Boys SF (1950) Proc Roy Soc London

    Google Scholar 

  39. Roos BO, Taylor PR, Siegbahn PEM (1980) Chem Phys 48:157

    Article  CAS  Google Scholar 

  40. Siegbahn Almlöf J, Heiberg A, Roos BO (1981) J Chem Phys 74:2384

    Article  CAS  Google Scholar 

  41. Roos BO (1980) Int J Quant Chem 14:175

    CAS  Google Scholar 

  42. Møller C, Plesset MS (1934) Phys Rev 46:618

    Article  Google Scholar 

  43. Bartlett RJ, Silver DM (1975) J Chem Phys 62:3258

    Article  CAS  Google Scholar 

  44. Pople JA, Krishnan R, Schlegel HB (1978) Int J Quant Chem 14:545

    Article  CAS  Google Scholar 

  45. Andersson K, Malmqvist PÅ, Roos BO (1992) J Chem Phys 96:1218

    Article  CAS  Google Scholar 

  46. Cizek J (1969) Adv Chem Phys 14:35

    Article  CAS  Google Scholar 

  47. Pople JA, Head-Gordon M, Raghavachari K (1987) J Chem Phys 87:5968

    Article  CAS  Google Scholar 

  48. Gordon MS, Cundari, TR (1996) Coord Chem Rev 147:87

    Article  CAS  Google Scholar 

  49. Christiansen PA, Ermler WC, Pitzer KS (1985) Ann Rev Phys Chem 36:407

    Article  CAS  Google Scholar 

  50. Pyykkö P (1988) Chem Rev 88:563

    Article  Google Scholar 

  51. Kohn W, Sham LJ (1965) Phys Rev A140:1133

    Article  Google Scholar 

  52. Parr RG, Yang W (1989) Density functional theory of atoms and molecules. Oxford University Press, Oxford

    Google Scholar 

  53. Seminario JM, Politzer P (eds) (1995) Modern density functional theory: a tool for chemistry. Elsevier, Amsterdam

    Google Scholar 

  54. Ernzerhof M, Perdew JP, Burke K (1996) Top Curr Chem 180:2

    Google Scholar 

  55. Becke AD (1988) Phys Rev A38:3098

    Google Scholar 

  56. Lee C, Yang W, Parr R (1988) Phys Rev B37:785

    Google Scholar 

  57. Becke AD (1988) Phys Rev A38:3098

    Google Scholar 

  58. Car R, Parrinello M (1985) Phys Rev Lett 55:5648

    Article  Google Scholar 

  59. Remler DK, Madden PA (1990) Mol Phys 70:921

    Article  CAS  Google Scholar 

  60. Margl P, Ziegler T, Blöchl PE (1995) J Am Chem Soc 117:12625

    Article  CAS  Google Scholar 

  61. Kollman P (1993) Chem Rev 93:2395

    Article  CAS  Google Scholar 

  62. Woo TK, Margl PM, Blöchl Ziegler T (1997) J Chem Phys B 101:7877

    Article  CAS  Google Scholar 

  63. Brintzinger HH, Fischer D, Mülhaupt R, Rieger B, Waymouth RM (1995) Angew Chem Int Ed Engl 34:1143

    Article  CAS  Google Scholar 

  64. Thayer AM (1995) Chem Eng News, Sept 11, p 15

    Google Scholar 

  65. Cossee P (1964) J Catal 3:80

    Article  CAS  Google Scholar 

  66. Arlman EJ, Cossee P (1964) J Catal 3:9

    Google Scholar 

  67. Brookhart M, Green MLH (1983) J Organomet Chem 250:395

    Article  CAS  Google Scholar 

  68. Lauher JW, Hoffmann R (1976) J Am Chem Soc. 98:1729

    Article  CAS  Google Scholar 

  69. Jolly CA, Marynick DS (1989) J Am Chem Soc 111:7968

    Article  CAS  Google Scholar 

  70. Hyla-Kryspin I, Niu S, Gleiter R (1995) Organometallics 14:964

    Article  CAS  Google Scholar 

  71. Tatsumi K, Nakamura A, Hofmann P, Stauffert P, Hoffmann R (1985) J Am Chem Soc 107:4440

    Article  CAS  Google Scholar 

  72. Fukui H (1971) Acc Chem Res 4:57

    Article  CAS  Google Scholar 

  73. Prosenc MH, Janiak Brintzinger HH (1992) Organometallics 11:4036

    Article  CAS  Google Scholar 

  74. Janiak C (1993) J Organomet Chem 452:63

    Article  CAS  Google Scholar 

  75. Mohr R, Berke H, Erker G (1993) Helv Chim Acta 76:1389

    Article  CAS  Google Scholar 

  76. Fujimoto H, Yamasaki T, Mizutani H, Koga N (1985) J Am Chem Soc 107:6157

    Article  CAS  Google Scholar 

  77. Kawamura-Kuribayashi H, Koga N, Morokuma K (1992) J Am Chem Soc 114:2359

    Article  CAS  Google Scholar 

  78. Kawamura-Kuribayashi H, Koga N, Morokuma K (1992) J Am Chem Soc 114:8687

    Article  CAS  Google Scholar 

  79. Siegbahn PEM (1993) Chem Phys Lett 205:290

    Article  CAS  Google Scholar 

  80. Weiss H, Ehrig M, Ahlrichs R (1994) J Am Chem Soc 116:4919

    Article  CAS  Google Scholar 

  81. Bierwagen EP, Bercaw JE, Goddard WA III (1994) J Am Chem Soc 116:1481

    Article  CAS  Google Scholar 

  82. Woo TK, Fan L, Ziegler T (1994) Organometallics 13:432

    Article  CAS  Google Scholar 

  83. Fan L, Harrison D, Deng L, Woo TK, Swerhone D, Ziegler T (1994) Can J Chem 73:989

    Article  Google Scholar 

  84. Woo TK, Fan L, Ziegler T, (1994) Organometallics 13:2252

    Article  CAS  Google Scholar 

  85. Lohrenz JW, Woo TK, Fan L, Ziegler T (1995) J Organomet Chem 497:91

    Article  CAS  Google Scholar 

  86. Lohrenz JCW, Woo TK, Ziegler T (1995) J Am Chem Soc 117:12793

    Article  CAS  Google Scholar 

  87. Yoshida T, Koga N, Morokuma K (1995) Organometallics 14:746

    Article  CAS  Google Scholar 

  88. Fan L, Harrison D, Woo TK, Ziegler T (1995) Organometallics 14:2018

    Article  CAS  Google Scholar 

  89. Margl PM, Deng L, Ziegler T (1998) Organometallics 17:933

    Article  CAS  Google Scholar 

  90. Yoshida T, Koga N, Morokuma K (1996) Organometallics 15:766

    Article  CAS  Google Scholar 

  91. Meier RJ, van Doremaele GHJ, Iarlori S, Buda F (1994) J Am Chem Soc 116:7274

    Article  CAS  Google Scholar 

  92. Iarlori S, Buda F, Meier RJ, Van Doremaele GHJ (1996) Mol Phys 87:801

    CAS  Google Scholar 

  93. Margl P, Lohrenz JCW, Ziegler T, Blöchl PE (1996) J Am Chem Soc 118:4434

    Article  CAS  Google Scholar 

  94. Woo TK, Margl PM, Lohrenz JCW, Blöchl Ziegler T (1996) J Am Chem Soc 118:13021

    Article  CAS  Google Scholar 

  95. Woo TK, Margl PM, Ziegler T, Blöchl PE (1997) Organometallics 16:3454

    Article  CAS  Google Scholar 

  96. Fujimoto H, Koga N, Fukui k (1981) J Am Chem Soc 103:7452

    Article  CAS  Google Scholar 

  97. Chien JCW, Razavi A (1988) J Polym Sci Part A: Polym Chem 26:2369

    Article  CAS  Google Scholar 

  98. Chien JCW, Bor-Ping Wang (1990) J Polym Sci Part A: Polym Chem 28:15

    Article  CAS  Google Scholar 

  99. Chien JCW, Tasai W-M, Rausch MD (1991) J Am Chem Soc 113:8570

    Article  CAS  Google Scholar 

  100. Chien JCW, Sugimoto R (1991) J. Polym Sci Part A: Polym Chem 29:459

    Article  CAS  Google Scholar 

  101. Corradini P, Guerra G (1991) Prog Polym Sci 16:239

    Article  CAS  Google Scholar 

  102. Cavallo L, Guerra G, Vacatello M, Corradini P (1991) Chirality 3:299

    Article  CAS  Google Scholar 

  103. Cavallo L, Corradini P, Guerra G, Vacatello M (1991) Polymer 32:1329

    Article  CAS  Google Scholar 

  104. Castonguay LA, Rappé AK (1992) J Am Chem Soc 114:5832

    Article  CAS  Google Scholar 

  105. Cavallo L, Guerra G, Corradini P (1993) Macromolecules 26:260

    Article  CAS  Google Scholar 

  106. Hart JR, Rappé AK (1993) J Am Chem Soc 115:6159

    Article  CAS  Google Scholar 

  107. Rappé AK, Goddard III WA (1982) J Am Chem Soc 104:297

    Article  Google Scholar 

  108. Rappé AK, Upton, TH (1984) Organometallics 3:1440

    Article  Google Scholar 

  109. Upton TH, Rappé AK (1985) J Am Chem Soc 107:1206

    Article  CAS  Google Scholar 

  110. Weiss H, Haase F, Ahlrichs R (1992) Chem Phys Lett 194:492

    Article  CAS  Google Scholar 

  111. Axe FU, Coffin JM (1994) J Phys Chem 98:2567

    Article  CAS  Google Scholar 

  112. Burger BJ, Thompson ME, Cotter WD, Bercaw JE (1990) J Am Chem Soc 112:566

    Article  Google Scholar 

  113. Thompson ME, Buxter SM, Bulls AR, Burger BJ, Nolan MC, Santarsiero BD, Schaefer WP, Bercaw JE (1987) J Am Chem Soc 109:203

    Article  CAS  Google Scholar 

  114. Sini G, Mcgregor SA, Eisenstein O, Teuben JH (1994) Organometallics 13:1049

    Article  CAS  Google Scholar 

  115. Froese RD, Musaev DG, Matsubara T, Morokuma K (1997) J Am Chem Soc 119:7190

    Article  CAS  Google Scholar 

  116. Musaev DG, Froese RDJ, Morokuma K (1997) New J Chem 21:1269

    CAS  Google Scholar 

  117. Johnson, LK, Killian CM, Brookhart M (1995) J Am Chem Soc 117:6414

    Article  CAS  Google Scholar 

  118. Johnson LK, Mecking S, Brookhart M (1996) J Am Chem Soc 118:267

    Article  CAS  Google Scholar 

  119. Killian CM, Tempel DT, Johnson LK, Brookhart M (1996) J Am Chem Soc 118:11664

    Article  CAS  Google Scholar 

  120. Musaev DJ, Froese RDJ, Svensson M, Morokuma K (1997) J Am Chem Soc 119:369

    Article  Google Scholar 

  121. Musaev DJ, Svensson M, Morokuma K, Strömberg S, Zetterberg K, Siegbahn PEM (1997) Organometallics 16:1933

    Article  CAS  Google Scholar 

  122. Siegbahn Strömberg S, Zetterberg K (1996) Organometallics 15:5542

    Article  CAS  Google Scholar 

  123. Strömberg S, Zetterberg Siegbahn PEM (1997) J Chem Soc Dalton Trans 4147

    Google Scholar 

  124. Froese RDJ, Musaev DG, Morokuma K (1998) J Am Chem Soc 120:1581

    Article  CAS  Google Scholar 

  125. Deng L, Margl P, Ziegler T (1997) J Am Chem Soc 119:1094

    Article  CAS  Google Scholar 

  126. Deng L, Woo TK, Cavallo L, Margl PM, Ziegler T (1997) J Am Chem Soc 119:6177

    Article  CAS  Google Scholar 

  127. Fan L, Krzywicki A, Somogyvari A, Ziegler T (1996) Inorg Chem 35:4003

    Article  CAS  Google Scholar 

  128. Maseras F, Morokuma K (1995) J Comput Chem 16:1170

    Article  CAS  Google Scholar 

  129. Margl P, Ziegler T (1996) J Am Chem Soc 118:7337

    Article  CAS  Google Scholar 

  130. Margl P, Ziegler T (1996) Organometallics 15:5519

    Article  CAS  Google Scholar 

  131. Svensson M, Matsubara T, Morokuma K (1996) Organometallics 15:5558

    Article  Google Scholar 

  132. Jiang Z, Sen A (1995) J Am Chem Soc 117:4455

    Article  CAS  Google Scholar 

  133. Rix CF, Brookhart M (1995) J Am Chem Soc 117:1137

    Article  CAS  Google Scholar 

  134. Nozaki K, Sato N, Tonomura Y, Yasutomi M, Tayaka H, Hiyamaya T, Matsubara T, Koga N (1997) J Am Chem Soc 119:12779

    Article  CAS  Google Scholar 

  135. Tomasi J, Persico M (1994) Chem Rev 94:2027

    Article  CAS  Google Scholar 

  136. Ford G, Wang B (1992) J Comput Chem 13:229

    Article  CAS  Google Scholar 

  137. Miertus S, Scrocco E, Tomasi J (1981) J Chem Phys 55:117

    Article  CAS  Google Scholar 

  138. Tomasi J, Bonaccorsi R, Cammi R, Olivares del Valle JF (1991) J Mol Struct (Theochem) 234:401

    Article  Google Scholar 

  139. Cammi R, Tomasi J (1995) J Comput Chem 16:1449

    Article  CAS  Google Scholar 

  140. Wiberg KB, Rablen PR, Rusch DJ, Keith TA (1995) J Am Chem Soc 117:4261

    Article  CAS  Google Scholar 

  141. Foresman JB, Keuth TA, Wiberg KB, Sboonian J, Frisch MJ (1996) J Am Chem Soc 100:16098

    CAS  Google Scholar 

  142. Wiberg KB, Castyon H, Keith TA (1996) J Comput Chem 17:185

    Article  CAS  Google Scholar 

  143. Warshel A, Chu ZT (1994) ACS Symp Ser 568:71

    Article  Google Scholar 

  144. Siegbahn Crabtree RH (1996) Mol Phys 89:279

    Article  CAS  Google Scholar 

  145. Day PN, Jensen JH, Gordon MS, Webb SP, Stevens WJ, Krauss M, Garmer D, Basch H, Cohen D (1996) J Chem Phys 105:1968

    Article  CAS  Google Scholar 

  146. Chen W, Gordon MS (1996) J Chem Phys 105:11081

    Article  CAS  Google Scholar 

  147. Åqvist J, Warshel A (1993) Chem Rev 93:2523

    Article  Google Scholar 

  148. Field MJ, Bash PA, Karplus M (1990) J Comput Chem 11:700

    Article  CAS  Google Scholar 

  149. Gao J, Xia X (1992) Science 258:631

    Article  CAS  Google Scholar 

  150. Gao J (1996) Acc Chem Res 29:298

    Article  CAS  Google Scholar 

  151. Hartsough DS, Merz KM (1995) J Phys Chem 99:11266

    Article  CAS  Google Scholar 

  152. Lim D, Jorgensen WL (1996) J Phys Chem 100:17490

    Article  CAS  Google Scholar 

  153. Matsubara T, Koga N, Ding Y, Musaev DJ, Morokuma K (1997) Organometallics 16:1065

    Article  CAS  Google Scholar 

  154. Versluis L, Ziegler T, Baerends EJ, Ravenek W (1989) J Am Chem Soc 111:2018

    Article  CAS  Google Scholar 

  155. Versluis L, Ziegler T (1990) Organometallics 9:2985

    Article  CAS  Google Scholar 

  156. Koga N, Jin SQ, Morokuma K (1988) J Am Chem Soc 110:3417

    Article  CAS  Google Scholar 

  157. Schmid R, Herrmann WA, Frenking G (1997) Organometallics 16:701

    Article  CAS  Google Scholar 

  158. Rossi A, Hoffmann R (1975) Inorg Chem 14:365

    Article  CAS  Google Scholar 

  159. Siegbahn PEM (1995) J Am Chem Soc 117:5409

    Article  CAS  Google Scholar 

  160. Siegbahn PEM (1996) J Phys Chem 100:14672

    Article  CAS  Google Scholar 

  161. Dedieu A (1994) In: van Leeuwen, PWNM, van Lenthe JH, Morokuma K (eds) (1994) Theoretical aspects of homogeneous catalysis, applications of ab initio molecular orbital theory, Kluwer Dordrecht, The Netherlands, p 167

    Google Scholar 

  162. Visentin T, Dedieu A, Kochanski E, Padel L (1999) Theochem 459:201

    Article  CAS  Google Scholar 

  163. Veldkamp A, Frenking G (1994) J Am Chem Soc 116:4937

    Article  CAS  Google Scholar 

  164. Dapprich S, Ujaque G, Maseras F, Lledos A, Musaev DG, Morokuma K (1996) J Am Chem Soc 118:11660

    Article  CAS  Google Scholar 

  165. Pidun U, Boehme C, Frenking G (1996) Angew Chem Int Ed Engl 35:2817

    Article  CAS  Google Scholar 

  166. Torrent M, Deng L, Duran M, Sola M, Ziegler T (1997) Organometallics 16:13

    Article  CAS  Google Scholar 

  167. Del Monte AJ, Haller J, Houk KN, Sharpless KB, Singleton DA, Strassner T, Thomas AA (1997) J Am Chem Soc 119:9907

    Article  Google Scholar 

  168. Haller J, Strassner T, Houk KN (1997) J Am Chem Soc 119:8031

    Article  CAS  Google Scholar 

  169. Rouhi AM (1997) Chem Eng News, November 3

    Google Scholar 

  170. Hutschka F, Dedieu A, Eichberger M, Fornika R, Leitner W (1997) J Am Chem Soc 119:4432

    Article  CAS  Google Scholar 

  171. Hutschka F, Dedieu A (1997) J Chem Soc Dalton Trans 1899

    Google Scholar 

  172. Pidun U, Frenking G (1998) Chem Eur J 4:522

    Article  CAS  Google Scholar 

  173. Musaev DG, Mebel AM, Morokuma K (1994) J Am Chem Soc 116:10693

    Article  CAS  Google Scholar 

  174. Cui Q, Musaev DG, Morokuma K (1997) Organometallics 16:1355

    Article  CAS  Google Scholar 

  175. Hada M, Tanaka Y, Ito M, Murakami M, Amii H, Ito Y, Nakatsuji H (1994) J Am Chem Soc 116:8754

    Article  CAS  Google Scholar 

  176. Song J, Hall MB (1993) Organometallics 12:3118

    Article  CAS  Google Scholar 

  177. Musaev DG, Morokuma K (1995) J Am Chem Soc 117:799

    Article  CAS  Google Scholar 

  178. Siegbahn PEM (1996) J Am Chem Soc 118:1487

    Article  CAS  Google Scholar 

  179. Couty M, Bayse CA, Jiménez-Cataño R, Hall MB (1996) J Phys Chem 100:13978

    Article  Google Scholar 

  180. Daniel C, Heitz MC, Lehr L, Schröder T, Warmuth B (1994) Int J Quant Chem 52:71

    Article  CAS  Google Scholar 

  181. Heitz MC, Finger K, Daniel C (1997) Coord Chem Rev 159:171

    Article  CAS  Google Scholar 

  182. Guillaumont D, Finger K, Hachey MR, Daniel C (1998) Coord Chem Rev, in press

    Google Scholar 

  183. Muruguma C, Koga N, Kitaura K, Morokuma K (1994) Chem Phys Lett 224:139

    Article  Google Scholar 

  184. Muruguma C, Koga N, Kitaura K, Morokuma K (1995) J Chem Phys 103:9274

    Article  Google Scholar 

  185. Pietsch MA, Hall MB (1996) Inorg Chem 35:1273

    Article  CAS  Google Scholar 

  186. Siegbahn Crabtree RH (1997) J Am Chem Soc 119:3103

    Article  CAS  Google Scholar 

  187. Blomberg MRA, Siegbahn Styring S, Babcock GT, Åkermark Korall P (1997) J Am Chem Soc 119:8285

    Article  CAS  Google Scholar 

  188. Pavlov M, Siegbahn Blomberg MRA, Crabtree RH (1998) J Am Chem Soc 120:548

    Article  CAS  Google Scholar 

  189. Di Bella S, Lanza G, Fragalà IL, Marks TJ (1996) Organometallics 15:3986

    Google Scholar 

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  1. Laboratoire de Chimie Quantique, UMR 7551 CNRS/ULP, Université Louis Pasteur, 4 rue Blaise Pascal, 67000, Strasbourg, France

    Alain Dedieu

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  1. Alain Dedieu
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  1. Dyson Perrins Laboratory, South Parks Road, Oxford, OX1 3QY

    John M. Brown

  2. Organisch-Chemisches Institut, Universität Heidelberg, Im Neuenheimer Feld 270, D-69120, Heidelberg, Germany

    Peter Hofmann

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Dedieu, A. (1999). Theoretical Treatment of Organometallic Reaction Mechanisms and Catalysis. In: Brown, J.M., Hofmann, P. (eds) Organometallic Bonding and Reactivity. Topics in Organometallic Chemistry, vol 4. Springer, Berlin, Heidelberg. https://doi.org/10.1007/3-540-69707-1_3

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