Theoretical insights into the chemical bonding in actinide complexes

Coordination Chemistry Reviews

Volumn 266-267, Issue 1, 2014, Pages 110-122

  Dognon, Jean Pierre ^a  

^a DIF   (France)

Author keywords

Actinide complexes; Bonding analysis; Energy decomposition analysis; F Elements; Molecular wavefunction analysis; Quantum chemical topology

Indexed keywords

EID: 84894624783     PISSN: 00108545     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ccr.2013.11.018     Document Type: Review

References (164)

1. Pyykkö P. Chem. Rev. 2011, 112:371-384.
2. Pearson R.G. J. Am. Chem. Soc. 1963, 85:3533-3539.
3. Neidig M.L., Clark D.L., Martin R.L. Coord. Chem. Rev. 2013, 257:394-406.
4. Frenking G., Wichmann K., Fröhlich N., Loschen C., Lein M., Frunzke J., Rayón V.M. Coord. Chem. Rev. 2003, 238-239:55-82.
5. Ephritikhine M. Organometallics 2013, 32:2464-2488.
6. Nitsche H. Chem. Rev. 2013, 113:855-857.
7. Marks T.J. Organometallics 2013, 32:1133-1136.
8. Hayton T.W. Chem. Commun. 2013, 49:2956-2973.
9. Natrajan L.S. Coord. Chem. Rev. 2012, 256:1583-1603.
10. The Chemistry of the Actinide and Transactinide Elements 2011, Springer, Netherlands. 4th ed. L.R. Morss, N.M. Edelstein, J. Fuger (Eds.).
11. Pyykkö P. Annu. Rev. Phys. Chem. 2012, 63:45-64.
12. Pyykko P. Phys. Chem. Chem. Phys. 2012, 14:14734-14742.
13. Pyykkö P., Stanton J.F. Chem. Rev. 2012, 112:1-3.
14. Saue T. ChemPhysChem 2011, 12:3077-3094.
15. Dolg M., Cao X. Chem. Rev. 2011, 112:403-480.
16. Clavaguéra C., Dognon J.-P., Pyykkö P. Chem. Phys. Lett. 2006, 429:8-12.
17. Mulliken R.S. J. Chem. Phys. 1955, 23:1833-1840.
18. Mulliken R.S. J. Chem. Phys. 1955, 23:1841-1846.
19. Mulliken R.S. J. Chem. Phys. 1955, 23:2338-2342.
20. Mulliken R.S. J. Chem. Phys. 1955, 23:2343-2346.
21. Mulliken R.S. J. Chem. Phys. 1962, 36:3428-3439.
22. Wiberg K.B. J. Comp. Chem. 1986, 7:379.
23. Lowdin P.-O. J. Chem. Phys. 1950, 18:365-375.
24. Löwdin P.-O. On the Nonorthogonality Problem, vol. 5 1970, 185-199. Academic Press.
25. Reed A.E., Weinstock R.B., Weinhold F. J. Chem. Phys. 1985, 83:735-746.
26. Reed A.E., Curtiss L.A., Weinhold F. Chem. Rev. 1988, 88:899-926.
27. Mulliken R.S. Annu. Rev. Phys. Chem. 1978, 29:1-31.
28. Mayer I. Chem. Phys. Lett. 2004, 393:209-212.
29. Clark A.E., Sonnenberg J.L., Hay P.J., Martin R.L. J. Chem. Phys. 2004, 121:2563-2570.
30. Bruhn G., Davidson E.R., Mayer I., Clark A.E. Int. J. Quantum Chem. 2006, 106:2065-2072.
31. Vallet V., Wahlgren U., Grenthe I. J. Phys. Chem. A 2012, 116:12373-12380.
32. Hirshfeld F.L. Theor. Chim. Acta 1977, 44:129-138.
33. Bickelhaupt F.M., van Eikema Hommes N.J.R., Fonseca Guerra C., Baerends E.J. Organometallics 1996, 15:2923-2931.
34. Fonseca Guerra C., Handgraaf J.-W., Baerends E.J., Bickelhaupt F.M. J. Comp. Chem. 2004, 25:189-210.
35. Rousseau B., Peeters A., Van Alsenoy C. Chem. Phys. Lett. 2000, 324:189-194.
36. Rigby J., Izgorodina E.I. Phys. Chem. Chem. Phys. 2013, 15:1632-1646.
37. Autschbach J., Hess B.A., Johansson M.P., Neugebauer J., Patzschke M., Pyykko P., Reiher M., Sundholm D. Phys. Chem. Chem. Phys. 2004, 6:11-22.
38. Luo Y., Selvam P., Koyama M., Kubo M., Miyamoto A. Chem. Lett. 2004, 33:780-785.
39. Labouille S., Clavaguéra C., Nief F. Organometallics 2012, 32:1265-1271.
40. Manna D., Ghanty T.K. J. Phys. Chem. C 2012, 116:16716-16725.
41. Bultinck P., Van Alsenoy C., Ayers P.W., Carbo-Dorca R. J. Chem. Phys. 2007, 126:144111-144119.
42. Marenich A.V., Jerome S.V., Cramer C.J., Truhlar D.G. J. Chem. Theory Comput. 2012, 8:527-541.
43. Mayer I. J. Comput. Chem. 2007, 28:204-221.
44. Nalewajski R.F., Mrozek J. Int. J. Quantum Chem. 1994, 51:187-200.
45. Nalewajski R.F., Mrozek J., Mazur G. Can. J. Chem. 1996, 74:1121-1130.
46. Nalewajski R.F., Mrozek J., Michalak A. Int. J. Quantum Chem. 1997, 61:589-601.
47. Michalak A., DeKock R.L., Ziegler T. J. Phys. Chem. A. 2008, 112:7256-7263.
48. Gopinathan M.S., Jug K. Theor. Chem. Acc. 1983, 63:497-509.
49. Clavaguéra C., Dognon J.-P. Theor. Chem. Acc. 2011, 129:447-452.
50. Bader R.F.W. Atoms in Molecules: A Quantum Theory 1990, Oxford University Press.
51. Bader R.F.W. Acc. Chem. Res. 1975, 8:34-40.
52. Collard K., Hall G.G. Int. J. Quantum Chem. 1977, 12:623-637.
53. Bader R.F.W., Stephens M.E. J. Am. Chem. Soc. 1975, 97:7391-7399.
54. Becke A.D., Edgecombe K.E. J. Chem. Phys. 1990, 92:5397-5403.
55. Silvi B., Savin A. Nature 1994, 371:683-686.
56. Kohout M. Int. J. Quantum Chem. 2004, 97:651-658.
57. Bader R.F.W. Acc. Chem. Res. 1985, 18:9-15.
58. Bader R.F.W. Chem. Rev. 1991, 91:893-928.
59. Koritsanszky T.S., Coppens P. Chem. Rev. 2001, 101:1583-1628.
60. Popelier P.L.A. Coord. Chem. Rev. 1996, 87:1169-1187.
61. Popelier P.L.A. Coord. Chem. Rev. 2000, 197:169-189.
62. Merino G., Vela A., Heine T. Chem. Rev. 2005, 105:3812-3841.
63. Hohenberg P., Kohn W. Phys. Rev. 1964, 136:B864-B871.
64. The Quantum Theory of Atoms in Molecules: From Solid State to DNA and Drug Design 2007, Wiley-VCH Verlag GmbH & Co., KGaA. F. Chérif, Matta, J. Russell, Boyd (Eds.).
65. Runtz G.R., Bader R.F.W., Messer R.R. Can. J. Chem. 1977, 55:3040-3045.
66. Bader R.F.W. J. Phys. Chem. A 1998, 102:7314-7323.
67. Haaland A., Shorokhov D.J., Tverdova N.V. Chem. Eur. J. 2004, 10:4416-4421.
68. Bader R.F.W., Fang D.-C. J. Chem. Theory Comput. 2005, 1:403-414.
69. Shaik S., Danovich D., Wu W., Hiberty P.C. Nat. Chem. 2009, 1:443-449.
70. Blake M.P., Kaltsoyannis N., Mountford P. J. Am. Chem. Soc. 2011, 133:15358-15361.
71. Jones M.B., Gaunt A.J., Gordon J.C., Kaltsoyannis N., Neu M.P., Scott B.L. Chem. Sci. 2013, 4:1189-1203.
72. Kaltsoyannis N. Inorg. Chem. 2013, 52:3407-3413.
73. Kirker I., Kaltsoyannis N. Dalton Trans. 2011, 40:124-131.
74. Schnaars D.D., Gaunt A.J., Hayton T.W., Jones M.B., Kirker I., Kaltsoyannis N., May I., Reilly S.D., Scott B.L., Wu G. Inorg. Chem. 2012, 51:8557-8566.
75. Tassell M.J., Kaltsoyannis N. Dalton Trans. 2010, 39:6719-6725.
76. Lennard-Jones J.E. J. Chem. Phys. 1952, 20:1024-1029.
77. Savin A., Becke A.D., Flad J., Nesper R., Preuss H., von Schnering H.G. Angew. Chem. Int. Ed. Engl. 1991, 30:409-412.
78. Gillespie R.J., Nyholm R.S. Quart. Rev. Chem. Soc. 1957, 11:339-380.
79. Savin A. J. Mol. Struct. (THEOCHEM) 2005, 727:127-131.
80. Savin A., Jepsen O., Flad J., Andersen O.K., Preuss H., von Schnering H.G. Angew. Chem. Int. Ed. Engl. 1992, 31:187-188.
81. Noury S., Silvi B., Gillespie R.J. Inorg. Chem. 2002, 41:2164-2172.
82. Savin A., Silvi B., Coionna F. Can. J. Chem. 1996, 74:1088-1096.
83. Savin A. J. Chem. Sci. 2005, 117:473-475.
84. Petit L., Joubert L., Maldivi P., Adamo C. J. Am. Chem. Soc. 2006, 128:2190-2191.
85. Li P., Niu W., Tian X., Gao T., Wang H. J. Phys. Chem. A 2013, 117:3761-3770.
86. Kohout M. Faraday Discuss. 2007, 135:43-54.
87. Baranov A.I., Kohout M. J. Comp. Chem. 2008, 29:2161-2171.
88. Kohout M., Pernal K., Wagner F.R., Grin Y. Theor. Chem. Account 2004, 112:453-459.
89. Kohout M., Pernal K., Wagner F.R., Grin Y. Theor. Chem. Account 2005, 113:287-293.
90. Kohout M., Wagner F.R., Grin Y. Theor. Chem. Account 2008, 119:413-420.
91. Wagner F.R., Bezugly V., Kohout M., Grin Y. Chem. Eur. J. 2007, 13:5724-5741.
92. Finzel K., Grin Y., Kohout M. Theor. Chem. Acc. 2012, 131:1-8.
93. Wagner F.R., Kohout M., Grin Y. J. Phys. Chem. A 2008, 112:9814-9828.
94. Kohout M., Savin A. J. Comput. Chem. 1997, 18:1431-1439.
95. Kitaura K., Morokuma K. Int. J. Quantum Chem. 1976, 10:325-340.
96. Morokuma K. Acc. Chem. Res. 1977, 10:294-300.
97. Umeyama H., Morokuma K. J. Am. Chem. Soc. 1977, 99:1316-1332.
98. Bagus P.S., Hermann K., Bauschlicher C.W. J. Chem. Phys. 1984, 80:4378-4386.
99. Stevens W.J., Fink W.H. Chem. Phys. Lett. 1987, 139:15-22.
100. Jeziorski B., Moszynski R., Szalewicz K. Chem. Rev. 1994, 94:1887-1930.
101. Glendening E.D., Streitwieser A. J. Chem. Phys. 1994, 100:2900-2909.
102. Glendening E.D. J. Am. Chem. Soc. 1996, 118:2473-2482.
103. Schenter G.K., Glendening E.D. J. Phys. Chem. 1996, 100:17152-17156.
104. Su P., Li H. J. Chem. Phys. 2009, 131:14102-14115.
105. Ziegler T., Rauk A. Theoret. Chim. Acta 1977, 46:1-10.
106. Ziegler T., Rauk A. Inorg. Chem. 1979, 18:1558-1565.
107. Ziegler T., Rauk A. Inorg. Chem. 1979, 18:1755-1759.
108. Bickelhaupt F.M., Baerends E.J. Reviews in Computational Chemistry 2000, vol. 15:1-86. John Wiley & Sons, Inc.
109. Zuchowski P.S., Podeszwa R., Moszynski R., Jeziorski B., Szalewicz K. J. Chem. Phys. 2008, 129:84101-84117.
110. Marjolin A., Gourlaouen C., Clavaguéra C., Dognon J.P., Piquemal J.P. Chem. Phys. Lett. 2013, 563:25-29.
111. Bauschlicher C.W., Bagus P.S., Nelin C.J., Roos B.O. J. Chem. Phys. 1986, 85:354-364.
112. Dapprich S., Frenking G. J. Chem. Phys. 1995, 99:9352-9362.
113. Michalak A., Mitoraj M., Ziegler T. J. Phys. Chem. A 2008, 112:1933-1939.
114. Mitoraj M.P., Michalak A., Ziegler T. J. Chem. Theory Comput. 2009, 5:962-975.
115. Mitoraj M., Michalak A. J. Mol. Model. 2007, 13:347-355.
116. Mitoraj M., Michalak A. Organometallics 2007, 26:6576-6580.
117. Srebro M., Mitoraj M. Organometallics 2009, 28:3650-3655.
118. Srebro M., Michalak A. Inorg. Chem. 2009, 48:5361-5369.
119. Mitoraj M., Michalak A. J. Mol. Model. 2008, 14:681-687.
120. Mitoraj M.P., Michalak A., Ziegler T. Organometallics 2009, 28:3727-3733.
121. Kim S.-K., Han W.-S., Kim T.-J., Kim T.-Y., Nam S.W., Mitoraj M., Piekoś Ł., Michalak A., Hwang S.-J., Kang S.O. J. Am. Chem. Soc. 2010, 132:9954-9955.
122. Kurczab R., Mitoraj M.P., Michalak A., Ziegler T. J. Phys. Chem. A 2010, 114:8581-8590.
123. Mitoraj M.P. J. Phys. Chem. A 2011, 115:14708-14716.
124. The Nuclear Fuel Cycle: From Ore to Waste 1996, Oxford University Press. P.D. Wilson (Ed.).
125. Nash K.L., Madic C., Mathur J.N., Lacquement J. The Chemistry of the Actinide and Transactinide Elements, vol. 4 2006, 2622-2798. Springer, Netherlands. 3rd ed.
126. Musikas C., Marois G.L., Fitoussi R., Cuillerdier C. Actinide Separations 1980, 131-145.
127. Kolarik Z. Chem. Rev. 2008, 108:4208-4252.
128. Girnt D., Roesky P.W., Geist A., Ruff C.M., Panak P.J., Denecke M.A. Inorg. Chem. 2010, 49:9627-9635.
129. Albright J.K., Burdett P.W., Whangbo M.-H. Perturbational Molecular Orbital Theory 2013, 32-46. John Wiley & Sons, Inc.
130. Libit L., Hoffmann R. J. Am. Chem. Soc. 1974, 96:1370-1383.
131. Prodan I.D., Scuseria G.E., Martin R.L. Phys. Rev. B 2007, 76:033101.
132. Fischer R.D. Theor. Chem. Acta 1963, 1:418-431.
133. Streitwieser A., Mueller-Westerhoff U. J. Am. Chem. Soc. 1968, 90:7364.
134. Streitwieser A., Mueller-Westerhoff U., Mares F., Grant C.B., Morell D. Inorg. Synth. 1979, 19:148.
135. Marks T.J., Streitwieser A. The Chemistry of the Actinide Elements, vol. 2 1986, 1547-1571. Chapman and Hall. 2nd ed.
136. Burns C.J., Eisen M. The Chemistry of the Actinide and Transactinide Elements, vol. 5 2006, 2799-2910. Springer, Netherlands. 3rd ed.
137. Seyferth D. Organometallics 2004, 23:3562-3583.
138. Pyykkö P., Lohr L.L. Inorg. Chem. 1981, 20:1950-1959.
139. Chang A.H.H., Pitzer R.M. J. Am. Chem. Soc. 1989, 111:2500-2507.
140. Liu W., Dolg M., Fulde P. J. Chem. Phys. 1997, 107:3584-3591.
141. Kerridge A., Kaltsoyannis N. J. Phys. Chem. A. 2009, 113:8737-8745.
142. Ferraro F., Barboza C.A., Arratia-Pérez R. J. Phys. Chem. A 2012, 116:4170-4175.
143. Dolg M., Fulde P. Chem. Eur. J. 1998, 4:200-204.
144. Páez-Hernández D., Murillo-López J.A., Arratia-Pérez R. J. Phys. Chem. A 2011, 115:8997-9003.
145. Berthet J.-C., Thuéry P., Ephritikhine M. Organometallics 2008, 27:1664-1666.
146. Berthet J.-C., Thuéry P., Garin N., Dognon J.-P., Cantat T., Ephritikhine M. J. Am. Chem. Soc. 2013, 135:10003-10006.
147. Grimme S., Antony J., Ehrlich S., Krieg H. J. Chem. Phys 2010, 132.
148. Grimme S., Ehrlich S., Goerigk L. J. Comput. Chem. 2011, 32:1456-1465.
149. ADF2012 SCM, Theoretical Chemistry 2012, Vrije Universiteit, Amsterdam, The Netherlands. http://www.scm.com.
150. te Velde G., Bickelhaupt F.M., Baerends E.J., Guerra C.F., Van Gisbergen S.J.A., Snijders J.G., Ziegler T. J. Comput. Chem. 2001, 22:931-967.
151. M. Kohout, DGrid, version 4.6, Radebeul, 2011.
152. Langmuir I. Science 1921, 54:59-67.
153. Dognon J.-P., Clavaguéra C., Pyykkö P. Angew. Chem. Int. Ed. Engl. 2007, 46:1427-1430.
154. Dognon J.-P., Clavaguéra C., Pyykkö P. C. R. Chim. 2010, 13:884-888.
155. Dognon J.-P., Clavaguéra C., Pyykkö P. J. Am. Chem. Soc. 2009, 131:238-243.
156. Guo T., Diener M.D., Chai Y., Alford M.J., Haufler R.E., McClure S.M., Ohno T., Weaver J.H., Scuseria G.E., Smalley R.E. Science 1992, 257:1661-1664.
157. Dunk P.W., Kaiser N.K., Mulet-Gas M., Rodrí guez-Fortea A., Poblet J.M., Shinohara H., Hendrickson C.L., Marshall A.G., Kroto H.W. J. Am. Chem. Soc. 2012, 134:9380-9389.
158. Dognon J.-P., Clavaguera C., Pyykko P. Chem. Sci. 2012, 3:2843-2848.
159. Matito E., Solà M. Coord. Chem. Rev. 2009, 253:647-665.
160. H.J. Aa. Jensen, R. Bast, T. Saue, L. Visscher, V. Bakken, K. G. Dyall, S. Dubillard, U. Ekström, E. Eliav, T. Enevoldsen, T. Fleig, O. Fossgaard, A. S. P. Gomes, T. Helgaker, J.K. Lærdahl, Y.S. Lee, J. Henriksson, M. Iliaš, Ch.R. Jacob, S. Knecht, S. Komorovský, O. Kullie, C.V. Larsen, H.S. Nataraj, P. Norman, G. Olejniczak, J. Olsen, Y.C. Park, J.K. Pedersen, M. Pernpointner, K. Ruud, P. Sałek, B. Schimmelpfennig, J. Sikkema, A.J. Thorvaldsen, J. Thyssen, J. van Stralen, S. Villaume, O. Visser, T. Winther, S. Yamamoto, 2010, DIRAC, A Relativistic ab initio Electronic Structure Program, Release DIRAC12, (see). http://www.diracprogram.org.
161. Eickerling G., Mastalerz R., Herz V., Scherer W., Himmel H.-J., Reiher M. J. Chem. Theory Comput. 2007, 3:2182-2197.
162. Ren W., Lukens W.W., Zi G., Maron L., Walter M.D. Chem. Sci. 2013, 4:1168-1174.
163. Vlaisavljevich B., Miró P., Cramer C.J., Gagliardi L., Infante I., Liddle S.T. Chem. Eur. J. 2011, 17:8424-8433.
164. Desclaux J.P., Indelicato P. MCDFGME 2005.10 2005, http://dirac.spectro.jussieu.fr/mcdf/mcdf_code/mcdfgme_accueil.html.