The role of electronic delocalization in transition metal complexes from the electron localization function and the quantum theory of atoms in molecules viewpoints

Coordination Chemistry Reviews

Volumn 253, Issue 5-6, 2009, Pages 647-665

  Matito, Eduard ^a   Solà, Miquel ^b  

^a AARHUS UNIVERSITY   (Denmark)

^b UNIVERSITY OF GIRONA   (Spain)

Author keywords

Electron localization function (ELF); Electronic delocalization; Electronic localization; Quantum theory of atoms in molecules (QTAIM); Transition metal complexes

Indexed keywords

EID: 60649095641     PISSN: 00108545     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ccr.2008.10.003     Document Type: Review

References (185)

1. Bertini I., Gray H.B., Lippard S.J., and Valentine J.S. Bioinorganic Chemistry (1994), Mill Valley, California
2. Stone P.J., Kelman A.D., and Sinex F.M. Nature 251 (1974) 736
3. In: Connors T.A., and Roberts J.J. (Eds). Platinum Coordination Complexes in Chemotherapy (1974), Springer
4. Rayner-Canham G. Descriptive Inorganic Chemistry (1996), W.H. Freeman and Company
5. Torrent M., Solà M., and Frenking G. Chem. Rev. 100 (2000) 439
6. Lewis G.N. J. Am. Chem. Soc. 38 (1916) 762
7. Matito E., Solà M., Salvador P., and Duran M. Faraday Discuss. 135 (2007) 325
8. Coulson C.A. Proc. R. Soc. A 158 (1938) 413
9. Mayer I. Chem. Phys. Lett. 97 (1983) 270
10. Mulliken R.S. J. Chem. Phys. 23 (1955) 1833
11. Bethe H.A. Ann. Phys. 3 (1929) 133
12. Weinhold F., and Landis C.R. Valence and Bonding: A Natural Bond Orbital Donor-Acceptor Perspective (2003), Cambridge U. Press
13. Dapprich S., and Frenking G. J. Phys. Chem. 99 (1995) 9352
14. Bickelhaupt F.M., and Baerends E.J. In: Lipkowitz K.B., and Boyd D.B. (Eds). Reviews in Computational Chemistry (2000), Wiley-VCH, New York 1
15. Frenking G., and Frohlich N. Chem. Rev. 100 (2000) 717
16. Chesnut D.B., and Bartolotti L.J. Chem. Phys. 257 (2000) 175
17. Chesnut D.B., and Bartolotti L.J. Chem. Phys. 278 (2002) 101
18. Matito E., Poater J., Bickelhaupt F.M., and Solà M. J. Phys. Chem. B 110 (2006) 7189
19. Bader R.F.W., and Heard G.L. J. Chem. Phys. 111 (1999) 8789
20. Bader R.F.W. J. Phys. Chem. A 102 (1998) 7314
21. Bader R.F.W. Chem. Eur. J. 12 (2006) 2896
22. Cioslowski J., and Mixon S.T. J. Am. Chem. Soc. 114 (1992) 4382
23. Cioslowski J., and Mixon S.T. Can. J. Chem. 70 (1992) 443
24. Haaland A., Shorokhov D.J., and Tverdova N.V. Chem. Eur. J. 10 (2004) 4416
25. Haaland A., Shorokhov D.J., and Tverdova N.V. Chem. Eur. J. 10 (2004) 6210
26. Poater J., Solà M., and Bickelhaupt F.M. Chem. Eur. J. 9 (2006) 1940
27. Poater J., Sola M., and Bickelhaupt F.M. Chem. Eur. J. 12 (2006) 2902
28. Poater J., Bickelhaupt F.M., and Solà M. J. Phys. Chem. A 111 (2007) 5063
29. Poater J., Visser R., Solà M., and Bickelhaupt F.M. J. Org. Chem. 72 (2007) 1134
30. Bader R.F.W., and Fang D.-C. J. Chem. Theor. Comput. 1 (2005) 403
31. Matta C.F., Hernández-Trujillo J., Tang T.H., and Bader R.F.W. Chem. Eur. J. 9 (2003) 1940
32. Pendás A.M., Costales A., and Luaña V. J. Phys. Chem. B 102 (1998) 6937
33. Pendás A.M., Francisco E., Blanco M.A., and Gatti C. Chem. Eur. J. 13 (2007) 9362
34. Hernández-Trujillo J., García-Cruz I., and Martínez-Magadán J.M. Chem. Phys. 308 (2005) 181
35. Kohout M. Faraday Discuss. 135 (2007) 43
36. Bader R.F.W. Acc. Chem. Res. 18 (1985) 9
37. Bader R.F.W. Atoms in Molecules: A Quantum Theory (1990), Clarendon, Oxford
38. Bader R.F.W. Chem. Rev. 91 (1991) 893
39. The Quantum Theory of Atoms in Molecules. From Solid State to DNA and Drug Design (2007), Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim
40. Bader R.F.W., MacDougall P.J., and Lau C.D.H. J. Am. Chem. Soc. 106 (1984) 1594
41. Bader R.F.W. Can. J. Chem. 76 (1998) 973
42. Bader R.F.W., and Chang C. J. Phys. Chem. 93 (1989) 2946
43. MacDougall P.J., and Hall M.B. In: Blessing R. (Ed). Transactions of the American Crystallographic Association (1990), American Crystallographic Association, New York 105
44. Scherer W., Sirsch P., Grosche M., Spiegler M., Mason S.A., and Gardiner M.G. Chem. Commun. (2001) 2072
45. Scherer W., Sirsch P., Shorokhov D., Tafipolsky M., McGrady G.S., and Gullo E. Chem. Eur. J. 9 (2003) 6057
46. Macchi P., and Sironi A. Coord. Chem. Rev. 238-239 (2003) 383
47. Solà M., Mestres J., Carbó R., and Duran M. J. Chem. Phys. 104 (1996) 636
48. Bader R.F.W., Johnson S., Tang T.H., and Popelier P.L.A. J. Phys. Chem. 100 (1996) 15398
49. Davidson E.R. Reduced Density Matrices in Quantum Chemistry (1976), Academic, New York
50. McWeeny R. Methods of Molecular Quantum Mechanics (1976), Academic, London
51. Coleman A.J. Int. J. Quantum Chem. 85 (2001) 196
52. Cioslowski J. Many-Electron Densities and Reduced Density Matrices (2000), Kluwer Academic/Plenum Publishers, New York
53. Bader R.F.W., and Stephens M.E. Chem. Phys. Lett. 26 (1974) 445
54. Bader R.F.W., and Stephens M.E. J. Am. Chem. Soc. 97 (1975) 7391
55. Baerends E.J., and Gritsenko O.V. J. Phys. Chem. A 101 (1997) 5383
56. Buijse M.A., and Baerends E.J. In: Ellis D.E. (Ed). Density Functional Theory of Molecules, Clusters and Solids (1995), Kluwer, Dordrecht 1
57. Buijse M.A., and Baerends E.J. Mol. Phys. 100 (2002) 401
58. Bo C., Sarasa J.P., and Poblet J.M. J. Phys. Chem. 97 (1993) 6362
59. Laidig K.E., and Cameron L.M. J. Am. Chem. Soc. 118 (1996) 1737
60. Fradera X., Austen M.A., and Bader R.F.W. J. Phys. Chem. A 103 (1999) 304
61. Fradera X., Poater J., Simon S., Duran M., and Solà M. Theor. Chem. Acc. 108 (2002) 214
62. Popelier P.L.A. Atoms in Molecules: An Introduction (2000), Prentice Hall, Harlow
63. Ponec R. J. Math. Chem. 21 (1997) 323
64. Ponec R., and Duben A.J. J. Comput. Chem. 20 (1999) 760
65. Ponec R., and Roithová J. Theor. Chem. Acc. 105 (2001) 383
66. Ponec R., Roithová J., Gironés X., and Jug K. J. Mol. Struct. (Theochem) 545 (2001) 255
67. Ponec R., Roithová J., Gironés X., Lain L., Torre A., and Bochicchio R. J. Phys. Chem. A 106 (2002) 1019
68. Ponec R., Yuzhakov G., and Carbó-Dorca R. J. Comput. Chem. 24 (2003) 1829
69. Ponec R., Yuzhakov G., Gironés X., and Frenking G. Organometallics 23 (2004) 1790
70. Ponec R., Lendvay G., and Chaves J. J. Comput. Chem. 29 (2008) 1387
71. Bickelhaupt F.M., Solà M., and Fonseca-Guerra C. J. Chem. Theor. Comput. 2 (2006) 965
72. Dewar M.J.S. Bull. Soc. Chim. Fr. (Paris) 18 (1951) C79
73. Chatt J., and Duncanson J.S. J. Chem. Soc. (1953) 2929
74. Mayer I., and Salvador P. Chem. Phys. Lett. 383 (2004) 368
75. Matito E., Poater J., Solà M., Duran M., and Salvador P. J. Phys. Chem. A 109 (2005) 9904
76. Matito E., Salvador P., Duran M., and Solà M. J. Phys. Chem. A 110 (2006) 5108
77. Poater J., Solà M., Duran M., and Fradera X. Theor. Chem. Acc. 107 (2002) 362
78. Biegler-König F.W., Bader R.F.W., and Tang T.-H. J. Comput. Chem. 3 (1982) 317. http://www.chemistry.mcmaster.ca/aimpac/
79. Biegler-König F.W. J. Comput. Chem. 21 (2000) 1040
80. Biegler-König F.W., Schönbohm J., and Bayles D. J. Comput. Chem. 22 (2001) 545
81. Biegler-König F.W., and Schönbohm J. J. Comput. Chem. 23 (2002) 1489
82. Popelier P.L.A. Comput. Phys. Commun. 93 (1996) 212
83. Popelier P.L.A. MORPHY98 UMIST (1998), Manchester, England
84. Malcolm N.O.J., and Popelier P.L.A. J. Comput. Chem. 24 (2003) 1276
85. J.C. Ortíz, C. Bo, Xaim Universitat Rovira i Virgili, Tarragona.
86. Gatti C., Saunders V.R., and Roetti C. J. Chem. Phys. 101 (1994) 10686
87. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery, R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, P. Salvador, J.J. Dannenberg, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, A.G. Baboul, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M. Al-Laham, C. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B.G. Johnson, W. Chen, M.W. Wong, J.L. Andres, R. Gonzalez, M. Head-Gordon, E.S. Replogle, J.A. Pople, Gaussian 98, Pittsburgh, PA, 1998.
88. Giambiagi M., de Giambiagi M.S., dos Santos C.D., and de Figueiredo A.P. Phys. Chem. Chem. Phys. 2 (2000) 3381
89. Giambiagi M., de Giambiagi M.S., and Mundim K.C. Struct. Chem. 1 (1990) 423
90. Cioslowski J., Matito E., and Solà M. J. Phys. Chem. A 111 (2007) 6521
91. Poater J., Fradera X., Duran M., and Solà M. Chem. Eur. J. 9 (2003) 400
92. Matito E., Duran M., and Solà M. J. Chem. Phys. 122 (2005) 014109
93. Bultinck P., Ponec R., and Van Damme S. J. Phys. Org. Chem. 18 (2005) 706
94. Matito E., Solà M., Duran M., and Poater J. J. Mol. Struct. (Theochem) 727 (2005) 165
95. Feixas F., Matito E., Poater J., and Solà M. J. Comput. Chem. 29 (2008) 1543
96. E. Matito, ESI-3D: Electron Sharing Indexes Program for 3D Molecular Space Partitioning. IQC, Girona, 2006, available from http://iqc.udg.es/∼eduard/ESI.
97. Bridgeman A.J., Cavigliasso G., Ireland L.R., and Rothery J. J. Chem. Soc., Dalton Trans. (2001) 2095
98. Poater J., Duran M., Solà M., and Silvi B. Chem. Rev. 105 (2005) 3911
99. Cortés-Guzmán F., and Bader R.F.W. Coord. Chem. Rev. 249 (2005) 633
100. Becke A.D., and Edgecombe K.E. J. Chem. Phys. 92 (1990) 5397
101. Savin A., Nesper R., Wengert S., and Fassler T.F. Angew. Chem., Int. Ed. Engl. 36 (1997) 1809
102. Savin A., Becke A.D., Flad J., Nesper R., Preuss H., and Vonschnering H.G. Angew. Chem., Int. Ed. Engl. 30 (1991) 409
103. Silvi B., and Savin A. Nature 371 (1994) 683
104. Becke A.D. Int. J. Quantum Chem. 23 (1983) 1915
105. Löwdin P.O. Phys. Rev. 97 (1955) 1474
106. Silvi B. J. Phys. Chem. A 107 (2003) 3081
107. Kohout M. Int. J. Quantum Chem. 97 (2004) 651
108. Dobson J.F. J. Chem. Phys. 94 (1991) 4328
109. Dobson J.F. J. Chem. Phys. 98 (1993) 8870
110. Matito E., Silvi B., Duran M., and Solà M. J. Chem. Phys. 125 (2006) 024301
111. Savin A. J. Mol. Struct. (Theochem) 727 (2007) 127
112. Melin J., and Fuentealba P. Int. J. Quantum Chem. 92 (2003) 381
113. Santos J.C., Andrés J., Aizman A., and Fuentealba P. J. Chem. Theor. Comput. 1 (2005) 83
114. Santos J.C., Tiznado W., Contreras R., and Fuentealba P. J. Chem. Phys. 120 (2004) 1670
115. Krokidis X., Noury S., and Silvi B. J. Phys. Chem. A 101 (1997) 7277
116. Berski S., Andrés J., Silvi B., and Domingo L.R. J. Phys. Chem. A 107 (2003) 6014
117. Matito E., Solà M., Duran M., and Poater J. J. Phys. Chem. B 109 (2005) 7591
118. Matito E., Poater J., Duran M., and Solà M. Chemphyschem 7 (2006) 111
119. Fassler T.F., and Savin A. Chem. Unserer Zeit 31 (1997) 110
120. Kohout M., and Savin A. Int. J. Quantum Chem. 60 (1996) 875
121. Kohout M., and Savin A. J. Comput. Chem. 18 (1997) 1431
122. Schmider H., Sagar R.P., and Smith V.H. J. Chem. Phys. 94 (1991) 8627
123. Sagar R.P., Ku A.C.T., and VHS Jr. J. Chem. Phys. 88 (1988) 4387
124. Kohout M., Savin A., and Preuss H. J. Chem. Phys. 95 (1991) 1928
125. Savin A., Silvi B., and Colonna F. Can. J. Chem. 74 (1996) 1088
126. Silvi B. Phys. Chem. Chem. Phys. 6 (2004) 256
127. Pilme J., Silvi B., and Alikhani M.E. J. Phys. Chem. A 109 (2005) 10028
128. S. Noury, X. Krokidis, F. Fuster, B. Silvi, TopMod Package, 1997.
129. Poater J., Solà M., Rimola A., Rodríguez-Santiago L., and Sodupe M. J. Phys. Chem. A 108 (2004) 6072
130. Poater J., Duran M., and Solà M. J. Comput. Chem. 22 (2001) 1666
131. M. Güell, J.M. Luis, L. Rodríguez-Santiago, M. Sodupe, M. Solà, J. Phys. Chem. A (submitted for publication).
132. Poater J., Sodupe M., Bertran J., and Solà M. Mol. Phys. 103 (2005) 163
133. Schleyer P.v.R., Maerker C., Dransfeld A., Jiao H., and van Eikema Hommes N.J.R. J. Am. Chem. Soc. 118 (1996) 6317
134. Kruszewski J., and Krygowski T.M. Tetrahedron Lett. 13 (1972) 3839
135. Cyrański M.K., Gilski M., Jaskolski M., and Krygowski T.M. J. Org. Chem. 68 (2003) 8607
136. Box V.G.S., and Jean-Mary F. J. Mol. Model. 7 (2001) 334
137. Pakiari A.H., Farrokhnia M., and Azami S.M. Chem. Phys. Lett. 457 (2008) 211
138. Dobado J.A., Molina Molina J., Uggla R., and Sundberg M.R. Inorg. Chem. 39 (2000) 2831
139. Bader R.F.W., and Matta C.F. Inorg. Chem. 40 (2001) 5603
140. Poater J., Cases M., Fradera X., Duran M., and Solà M. Chem. Phys. 294 (2003) 129
141. Bochicchio R., Ponec R., Torre A., and Lain L. Theor. Chem. Acc. 105 (2001) 292
142. Sannigrahi A.B., and Kar T. Chem. Phys. Lett. 173 (1990) 569
143. Mundim K.C., Giambiagi M., and de Giambiagi M.S. J. Phys. Chem. 98 (1994) 6118
144. Kar T., and Sánchez-Marcos E. Chem. Phys. Lett. 192 (1992) 14
145. Ponec R., and Mayer I. J. Phys. Chem. A 101 (1997) 1738
146. Pilme J., Silvi B., and Alikhani M.E. J. Phys. Chem. A 107 (2003) 4506
147. Macchi P., Garlaschelli L., and Sironi A. J. Am. Chem. Soc. 124 (2002) 14173
148. Macchi P., and Sironi A. In: Matta C.F., and Boyd R.J. (Eds). The Quantum Theory of Atoms in Molecules From Solid State to DNA and Drug Design (2007), Wiley-VCH, Weinheim
149. Cotton F.A., and Wilkinson G. Advanced Inorganic Chemistry (1980), John Wiley & Sons Inc., New York
150. Gade L.H. Angew. Chem., Int. Ed. Engl. 39 (2000) 2658
151. Jansen G., Schubart M., Findeis B., Gade L.H., Scowen I.J., and McPartlin M. J. Am. Chem. Soc. 120 (1998) 7239
152. Kohout M., Wagner F.R., and Grin Y. Theor. Chem. Acc. 108 (2002) 150
153. Yu M., and Dolg M. Chem. Phys. Lett. 273 (1997) 329
154. Farrugia L.J. Chem. Phys. Lett. 414 (2005) 122
155. Chevreau H., Martinsky C., Sevin A., Minot C., and Silvi B. New J. Chem. 27 (2003) 1049
156. Macchi P., Donghi D., and Sironi A. J. Am. Chem. Soc. 127 (2005) 16494
157. Ponec R., and Yuzhakov G. Theor. Chem. Acc. 118 (2007) 791
158. Laszlo P. Angew. Chem., Int. Ed. Engl. 39 (2000) 2071
159. Braunschweig H., and Colling M. Coord. Chem. Rev. 223 (2001) 1
160. Braunschweig H., Radacki K., Rais D., and Seeler F. Angew. Chem., Int. Ed. Engl. 45 (2006) 1066
161. Fowe E.P., Therrien B., Süss-Fink G., and Daul C. Inorg. Chem. 47 (2008) 42
162. Choukroun R., Donnadieu B., Zhao J.S., Cassoux P., Lepetit C., and Silvi B. Organometallics 19 (2000) 1901
163. Feixas F., Jiménez-Halla J.O.C., Matito E., Poater J., and Solà M. Polish J. Chem. 81 (2007) 783
164. Low A.A., and Hall M.B. Int. J. Quantum Chem. 77 (2000) 152
165. Hubig S.M., Linderman S.V., and Kochi J.K. Coord. Chem. Rev. 200-202 (2006) 831
166. Albright T.A., Hoffmann P., Hoffmann R., Lillya C.P., and Dobosh P.A. J. Am. Chem. Soc. 105 (1983) 3396
167. Arrais A., Diana E., Gervasio G., Gobbeto R., Marabello D., and Stanghellini P.L. Eur. J. Inorg. Chem. (2004) 1505
168. Mitchell R.H. Chem. Rev. 101 (2001) 1301
169. Mitchell R.H., Brkic Z., Berg D.J., and Barclay T.M. J. Am. Chem. Soc. 124 (2002) 11983
170. Mitchell R.H., Chen Y., Khalifa N., and Zhou P. J. Am. Chem. Soc. 120 (1998) 1785
171. Mitchell R.H., Zhou P., Venugopalan S., and Dingle T.W. J. Am. Chem. Soc. 112 (1990) 7812
172. Bleeke J.R. Chem. Rev. 101 (2001) 1205
173. Fernández I., and Frenking G. Chem. Eur. J. 13 (2007) 5873
174. Elliot G.P., Roper W.R., and Waters J.M. J. Chem. Soc., Chem. Commun. (1982) 811
175. Thorn D.L., and Hoffmann R. Nouv. J. Chem. 3 (1979) 39
176. Effertz U., Englert U., Podewils F., Salzer A., Wagner T., and Kaupp M. Organometallics 22 (2003) 264
177. Feliz M., Llusar R., Andrés J., Berski S., and Silvi B. New J. Chem. 26 (2002) 844
178. Andrés J., Feliz M., Fraxedas J., Hernández V., López-Navarrete J.T., Llusar R., Sauthier G., Sensato F.R., Silvi B., Bo C., and Campanera J.M. Inorg. Chem. 46 (2007) 2159
179. Mandado M., Krishtal A., Van Alsenoy C., Bultinck P., and Hermida-Ramón J.M. J. Phys. Chem. A 111 (2007) 11885
180. Ponec R. Theor. Chem. Acc. 114 (2005) 208
181. Molina J., Dobado J., and Melchor S. J. Mol. Struct. (Theochem) 589-590 (2002) 337
182. Vidal I., Melchor S., Alkorta I., Elguero J., Sundberg M.R., and Dobado J.A. Organometallics 25 (2006) 5638
183. Tafipolsky M., Scherer W., Öfele K., Artus G., Pedersen B., Herrmann W., and McGrady G.S. J. Am. Chem. Soc. 124 (2002) 5865
184. Gillespie R., Noury S., Pilme J., and Silvi B. Inorg. Chem. 43 (2004) 3248
185. Pou-Amerigo R., Merchan M., Nebot-Gil I., Widmark P.O., and Roos B. Theor. Chim. Acta 92 (1995) 149