Linear versus bent bonding in metal-phosphinidene complexes: Theoretical studies of the electrophilic phosphinidene complexes [(Cp)(CO)2M{triple bond, long}PMe)]+, [(Cp)(CO)3M{double bond, long}PMe)]+ (M = Cr, Mo, W)

Journal of Organometallic Chemistry

Volumn 695, Issue 2, 2010, Pages 206-214

  Pandey, Krishna K ^a   Lledós, Agustí ^b  

^a DEVI AHILYA UNIVERSITY   (India)

^b UNIVERSITAT AUTÒNOMA DE BARCELONA   (Spain)

Author keywords

DFT; Energy decomposition analysis; Metal phosphinidene bonding; Structure

Indexed keywords

BENT GEOMETRY; BOND ANGLE; BOND LENGTHS AND ANGLES; BOND ORDERS; BONDING ORBITALS; BONDING STRUCTURE; COVALENT BONDING; DENSITY FUNCTIONAL THEORY CALCULATIONS; DFT; DOUBLE BONDS; ELECTROPHILIC PHOSPHINIDENE COMPLEXES; ELECTROSTATIC INTERACTIONS; ENERGY DECOMPOSITION ANALYSIS; EXCHANGE-CORRELATION FUNCTIONALS; KOHN-SHAM ORBITALS; LONE PAIR; MODEL COMPOUND; PHOSPHINIDENES; PHOSPHORUS ATOM; THEORETICAL STUDY; TRIPLE BONDS;

CHEMICAL BONDS; CHROMIUM; COMPLEXATION; DENSITY FUNCTIONAL THEORY; PHOSPHORUS; PROBABILITY DENSITY FUNCTION; TRANSITION METALS;

METAL ANALYSIS;

EID: 72749105194     PISSN: 0022328X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jorganchem.2009.10.009     Document Type: Article

References (100)

1. Cowley A.H. Acc. Chem. Res. 30 (1997) 445-451
2. Scheer M. Coord. Chem. Rev. 163 (1997) 271-286
3. Dillon K.B., Mathey F., and Nixon J.F. Phosphorus: The Carbon Copy (1998), Wiley, Chichester, UK (Chapter 3)
4. Mathey F., Huy N.H.T., and Marinetti A. Helv. Chim. Acta 84 (2001) 2938-2957
5. Lammertsma K., and Vlaar M.J.M. Eur. J. Org. Chem. 4 (2002) 1127-1138
6. Matthey F. Angew. Chem., Int. Ed. 42 (2003) 1578-1604
7. Li X., Weissman S.I., Lin T.S., Gaspar P.P., Cowley A.H., and Smirnov A.I. J. Am. Chem. Soc. 116 (1994) 7899-7900
8. Lammertsma K. Top. Curr. Chem. 229 (2003) 95-119 and references therein
9. J.C. Slootweg, K. Lammertsma, in: F. Mathey (Ed.), Science of Synthesis, vol. 42, Georg Thieme Verlag, Stuttgart, Germany, 2009, pp. 15-36.
10. Johnson B.P., Balazs G., and Scheer M. Top. Curr. Chem. 232 (2004) 1-23
11. F. Mathey, Dalton Trans. (2007) 1861-1868.
12. Kalinina I., Donnadieu B., and Mathey F. Organometallics 24 (2005) 696-699
13. Compain C., Huy N.H.T., and Mathey F. Heteroatom Chem. 15 (2004) 258-262
14. Borst M.L.G., Bulo R.E., Winkel C.W., Gibney D.J., Ehlers A.W., Schakel M., Lutz M., Spek A.L., and Lammertsma K.J. J. Am. Chem. Soc. 127 (2005) 5800
15. Borst M.L.G., van der Riet N., Lemmens R.H., de Kanter F.J.J., Schakel M., Ehlers A.W., Mills A.M., Lutz M., Spek A.L., and Lammertsma K. Chem. Eur. J. 11 (2005) 3631-3642
16. Borst M.L.G., Bulo R.E., Gibney D.J., Alem Y., de Kanter F.J.J., Ehlers A.W., Schakel M., Lutz M., Spek A.L., and Lammertsma K. J. Am. Chem. Soc. 127 (2005) 16985-16999
17. Bulo R.E., Ehlers A.W., de Kanter F.J.J., Schakel M., Lutz M., Spek A.L., Lammertsma K., and Wang B. Chem. Eur. J. 10 (2004) 2732-2738
18. Bulo R.E., Trion L., Ehlers A.W., de Kanter F.J.J., Schakel M., Lutz M., Spek A.L., and Lammertsma K. Chem. Eur. J. 10 (2004) 5332-5337
19. Driess M., Muresan N., Merz K., and Pach M. Angew. Chem., Int. Ed. 44 (2005) 6734-6737
20. P.B. Hitchcock, M.F. Lappert, W.P. Leung, J. Chem. Soc. Chem. Commun. (1987) 1282-1283.
21. Bohra R., Hitchcock P.B., Lappert M.F., and Leung W.P. Polyhedron 8 (1989) 1884
22. Freundlich J.S., Schrock R.R., and Davis W.M. J. Am. Chem. Soc. 118 (1996) 3643-3655
23. Mösch-Zanetti N.C., Schrock R.R., Davis W.M., Wanninger K., Seidel S.W., and O'Donoghue M.B. J. Am. Chem. Soc. 119 (1997) 11037-11048
24. Johnson-Carr J.A., Mösch-Zanetti N.C., Schrock R.R., and Hopkins M.D. J. Am. Chem. Soc. 118 (1996) 11305-11306
25. Cowley A.H., Pellerin B., Atwood J.L., and Bott S.G. J. Am. Chem. Soc. 112 (1990) 6734-6735
26. Cummins C.C., Schrock R.R., and Davis W.M. Angew. Chem., Int. Ed. Engl. 32 (1993) 756-759
27. Hou Z.M., Breen T.L., and Stephan D.W. Organometallics 12 (1993) 3158-3167
28. Bonanno J.B., Wolczanski P.T., and Lobkovsky E.B. J. Am. Chem. Soc. 116 (1994) 11159-11160
29. Laplaza C.E., Davis W.M., and Cummins C.C. Angew. Chem., Int. Ed. Engl. 34 (1995) 2042-2044
30. Arney D.S.J., Schnabel R.C., Scott B.C., and Burns C.J. J. Am. Chem. Soc. 118 (1996) 6780-6781
31. Melenkivitz R., Mindiola D.J., and Hillhouse G.L. J. Am. Chem. Soc. 124 (2002) 3846-3847
32. Sterenberg B.T., and Carty A.J. J. Organomet. Chem. 617 (2001) 696-701
33. Sterenberg B.T., Udachin K.A., and Carty A. Organometallics 20 (2001) 2657-2659
34. Sterenberg B.T., Udachin K.A., and Carty A. Organometallics 20 (2001) 4463-4465
35. Termaten A.T., Nijbacker T., Schakel M., Lutz M., Spek A.L., and Lammertsma K. Organometallics 21 (2002) 3196-3202
36. Sterenberg B.T., Udachin K.A., and Carty A. Organometallics 22 (2003) 3927-3932
37. Sanchez-Nieves J., Sterenberg B.T., Udachin K.A., and Carty A.J. J. Am. Chem. Soc. 125 (2003) 2404-2405
38. Basuli F., Tomaszewski J., Huffman J.C., and Mindiola D.J. J. Am. Chem. Soc. 125 (2003) 10170-10171
39. Huy N.H.T., Compain C., Ricard L., and Mathey F. J. Organomet. Chem. 650 (2002) 57-58
40. Waterman R., and Hillhouse G.L. J. Am. Chem. Soc. 125 (2003) 13350-13351
41. Waterman R., and Hillhouse G.L. Organometallics 22 (2003) 5182-5184
42. F. Basuli, L.A. Watson, J.C.H. Man, D.J. Mindiola, Dalton Trans. (2003) 4228-4229.
43. Gonbeau D., Pfister-Guillouzo G., Marinetti A., and Mathey F. Inorg. Chem. 24 (1985) 4133-4140
44. Ko J.J. Bull. Korean Chem. Soc. 9 (1988) 117-121
45. Lee J.G., Boggs J.E., and Cowley A.H. Polyhedron 5 (1986) 1027-1029
46. Creve S., Pierloot K., and Nguyen M.T. Chem. Phys. Lett. 285 (1998) 429-437
47. Creve S., Pierloot K., Nguyen M.T., and Vanquickenborne L.G. Eur. J. Inorg. Chem. (1999) 107
48. Ehlers A.W., Lammertsma K., and Baerends E.J. Organometallics 17 (1998) 2738-2742
49. J. Pikies, E. Baum, E. Matern, J. Chojnacki, R. Grubba, A. Robaszkiewicz, Chem. Commun. (2004) 2478-2749.
50. Bailey B.C., Huffman J.C., Mindiola D.J., Weng W., and Ozerov O.V. Organometallics 24 (2005) 1390-1393
51. R. Wolf, E. Hey-Hawkins, Eur. J. Inorg. Chem. (2006) 1348-1351.
52. Graham T.W., Cariou R.P.Y., Sanchez-Nieves J., Allen A.E., Udachin K.A., Regragui R., and Carty A.J. Organometallics 24 (2005) 2023-2026
53. Termaten A.T., Nijbacker T., Schakel M., Lutz M., Spek A.L., and Lammertsma K. Chem. Eur. J. 9 (2003) 2200-2208
54. Termaten A.T., Schakel M., Ehlers A.W., Lutz M., Spek A.L., and Lammertsma K. Chem. Eur. J. 9 (2003) 3577-3582
55. Krautscheid H., Matern E., Pikies J., and Fritz G. Z. Anorg. Allg. Chem. 626 (2000) 2133-2135
56. Vlaar M.J.M., van Assema S.G.A., de Kanter F.J.J., Schakel M., Spek A.L., Lutz M., and Lammertsma K. Chem. Eur. J. 8 (2002) 58-65
57. T.W. Graham, K.A. Udachin, A.J. Carty, Chem. Commun. (2005) 5890-5892.
58. Menye-Biyogo R., Delpech F., Castel A., Gornitzka H., and Riviere P. Angew. Chem., Int. Ed. 42 (2003) 5610-5612
59. Sterenberg B.T., Senturk O.S., Udachin K.A., and Carty A.J. Organometallics 26 (2007) 925-937
60. Zhao G.Y., Basuli F., Kilgore U.J., Fan H., Aneetha H., Huffman J.C., Wu G., and Mindiola D.J. J. Am. Chem. Soc. 128 (2006) 13575-13585
61. Nugent W.A., and Haymore B.L. Coord. Chem. Rev. 31 (1980) 123-175
62. Nugent W.A., and Mayer J.M. Metal Ligand Multiple Bonds (1988), John Wiley and Sons, NY, USA
63. Wigley D.E. Prog. Inorg. Chem. 42 (1994) 239-482
64. Ehlers A.W., Baerends E.J., and Lammertsma K. J. Am. Chem. Soc. 124 (2002) 2831-2838
65. Termaten A.T., Aktas H., Schakel M., Ehlers A.W., Lutz M., Spek A.L., and Lammertsma K. Organometallics 22 (2003) 1827-1834
66. Basuli F., Bailey B.C., Huffman J.C., Baik M.H., and Mindiola D.J. J. Am. Chem. Soc. 126 (2004) 1924-1925
67. Lee C., Yang W.T., and Parr R.G. Phys. Rev. B 37 (1988) 785-789
68. Becke A.D. J. Chem. Phys. 98 (1993) 5648-5652
69. Krishnan R., Binkley J.S., Seeger R., and Pople J.A. J. Chem. Phys. 72 (1980) 650-654
70. McClean A.D., and Chandler G.S. J. Chem. Phys. 72 (1980) 5639-5648
71. Hay P.J., and Wadt W.R. J. Chem. Phys. 82 (1985) 299-310
72. Couty M., and Hall M.B. J. Comput. Chem. 17 (1996) 1359-1370
73. Ehlers A.W., Böhme M., Dapprich S., Gobbi A., Höllwarth A., Jonas V., Köhler K.F., Stegmann R., Veldkamp A., and Frenking G. Chem. Phys. Lett. 208 (1993) 111-114
74. Reed A.E., Curtiss L.A., and Weinhold F. Chem. Rev. 88 (1988) 899-926
75. Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., Zarzewski B.G., Montgomery J.A., Startmann R.E., Burant J.C., Dapprich S., Millam J.M., Daniels A.D., Kudin K.N., Straiin M.C., Farkas O., Tomasi J., Barone V., Cossi M., Cammi R., Mennucci B., Pomelli C., Adamo C., Clifford S., Ochteriski J., Petersson G.A., Ayala P.Y., Cui Q., Morokuma K., Salvador P., Dannenberg J.J., Malick D.K., Rabuck A.D., Raghavachari K., Foresman J.B., Cioslowski J., Ortiz J.V., Baboul A.G., Stefanov B.B., Liu G., Liashenko A., Piskorz P., Komaromi I., Gomperts R., Martin R.L., Fox D.J., Keith T., Al-Laham M.A., Peng C.Y., Nanayakkara A., Challacombe M., Gill P.M.W., Johnson B.G., Chen W., Wong M.W., Andres J.L., Gonzalez C., Hesad-Gordon M., Replogle E.S., and Pople J.A. Gaussian 98 (1998), Gaussian Inc., Pittsburgh, PA
76. G. Schaftenaar, MOLDEN3.4, CAOSCAMM Center, The Netherlands, 1998.
77. Becke A.D. Phys. Rev. A 38 (1988) 3098-3100
78. Perdew J.P. Phys. Rev. B 33 (1986) 8822-8824
79. Chang C., Pelissier M., and Durand Ph. Phys. Scr. 34 (1986) 394-404
80. Heully J.L., Lindgren I., Lindroth E., Lundquist S., and Martensson-Pendrill A.M. J. Phys. B 19 (1986) 2799-2815
81. van Lenthe E., Baerends E.J., and Snijders J.G. J. Chem. Phys. 99 (1993) 4597-4610
82. van Lenthe E., Snijders J.G., and Baerends E.J. J. Chem. Phys. 105 (1996) 6505-6516
83. van Lenthe E., van Leeuwen R., Baerends E.J., and Snijders J.G. Int. J. Quant. Chem. 57 (1996) 281-293
84. van Lenthe E., Ehlers A.E., and Baerends E.J. J. Chem. Phys. 110 (1999) 8943-8953
85. Snijders J.G., Baerends E.J., and Vernooijs P. Atom. Data Nucl. Data Tables 26 (1982) 483
86. Baerends E.J., Ellis D.E., and Ros P. Chem. Phys. 2 (1973) 41-51
87. Krijn J., and Baerends E.J. Fit Functions in the HFS-Method, Internal Report (1984), Vrije Universiteit Amsterdam, The Netherlands (in Dutch)
88. E.J. Baerends, J.A. Autschbach, A. Berces, C. Bo, P.M. Boerrigter, L. Cavallo, D.P. Chong, L. Deng, R.M. Dickson, D.E. Ellis, L. Fan, T.H. Fischer, C. Fonseca Guerra, S.J.A. van Gisbergen, J.A. Groeneveld, O.V. Gritsenko, M. Grüning, F.E. Harris, P. van den Hoek, H. Jacobsen, G. van Kessel, F. Kootstra, E. van Lenthe, V.P. Osinga, S. Patchkovskii, P.H.T. Philipsen, C.C. Post, D. Pye, W. Ravenek, P. Ros, P.R.T. Schipper, G. Schreckenbach, J.G. Snijders, M. Sola, M. Swart, D. Swerhone, G. te Velde, P. Vernooijs, L. Versluis, O. Visser, E. Wezenbeek, G. Wiesenekker, S.K. Wolff, T.K. Woo, T. Ziegler, ADF 2004-01, Scientific Computing & Modelling NV, The Netherlands.
89. Morokuma K. J. Chem. Phys. 55 (1971) 1236-1244
90. Morokuma K. Acc. Chem. Res. 10 (1977) 294-300
91. Ziegler T., and Rauk A. Theor. Chim. Acta 46 (1977) 1-10
92. Ziegler T., and Rauk A. Inorg. Chem. 18 (1979) 1558-1565
93. Ziegler T., and Rauk A. Inorg. Chem. 18 (1979) 1755-1759
94. Diefenbach A., Bickelhaupt M.B., and Frenking G.J. J. Am. Chem. Soc. 122 (2000) 6449-6458
95. Uddin J., and Frenking G. J. Am. Chem. Soc. 123 (2001) 1683-1693
96. Pandey K.K. Coord. Chem. Rev. 253 (2009) 37-55
97. Wells A.F. Structural Inorganic Chemistry. fifth ed. (1984), Clarendon, Oxford
98. Pauling L. The Nature of the Chemical Bond. third ed. (1960), Cornell University Press, Ithaca, NY
99. n are the lengths of bonds with bond order 1 and n, respectively.
100. Wiberg K.B. Tetrahedron 24 (1968) 1083-1096