Metallophilic interactions in closed-shell copper(I) compounds - A theoretical study

Chemistry - A European Journal

Volumn 7, Issue 24, 2001, Pages 5333-5342

  Hermann, Holger L ^a   Boche, Gernot ^b   Schwerdtfeger, Peter ^a  

^a UNIVERSITY OF AUCKLAND   (New Zealand)

^b PHILIPPS UNIVERSITY MARBURG   (Germany)

Author keywords

Ab initio calculations; Closed shell interactions; Copper; Metal metal interactions

Indexed keywords

BOND STRENGTH (CHEMICAL); CHEMICAL BONDS; DIMERS; MOLECULAR STRUCTURE; MOLECULAR VIBRATIONS; QUANTUM THEORY; X RAY DIFFRACTION ANALYSIS;

CUPROPHILIC INTERACTIONS;

COPPER COMPOUNDS;

COPPER DERIVATIVE; COPPER ION; DIMER; LIGAND;

ACCURACY; ANALYTIC METHOD; ANALYTICAL ERROR; ARTICLE; CALCULATION; CHEMICAL BOND; CHEMICAL STRUCTURE; ENERGY; EXPERIMENTAL MODEL; MOLECULAR INTERACTION; PREDICTION; QUANTUM CHEMISTRY; X RAY DIFFRACTION;

EID: 0035905509     PISSN: 09476539     EISSN: None     Source Type: Journal    
DOI: 10.1002/1521-3765(20011217)7:24<5333::AID-CHEM5333>3.0.CO;2-1     Document Type: Article

References (98)

1. M. Jansen, Angew. Chem. 1987, 99, 1136;
2. Angew. Chem. Int. Ed. Engl. 1987, 26, 1043.
3. a) J. B. Foley, A. E. Bruce, M. R. M. Bruce, J. Am. Chem. Soc. 1995, 117, 9596;
4. b) P. Schwerdtfeger, A. E. Bruce, M. R. M. Bruce, J. Am. Chem. Soc. 1998, 120, 6587;
5. c) C. King, J.-C. Wang, M. N. I. Khan, J. P. Fackler, Jr., Inorg. Chem. 1989, 28, 2145;
6. d) E. J. Fernández, M. C. Gimeno, A. Laguna, J. M. López-de-Luzuriaga, M. Monge, P. Pyykkö, D. Sundholm, J. Am. Chem. Soc. 2000, 122, 7287.
7. R. Hoffmann, Angew. Chem. 1982, 94, 725;
8. Angew. Chem. Int. Ed. Engl. 1982, 21, 711.
9. D. Perreault, M. Drouin, V. M. Minkowski, W. P. Schaefer, P. D. Harvey, Inorg. Chem. 1992, 31, 695.
10. B. Krebs, Unkonventionelle Wechselwirkungen in der Chemie der metallischen Elemente, VCH, Weinheim, 1992.
11. R. Wesendrup, P. Schwerdtfeger, Angew. Chem. 2000, 112, 938;
12. Angew. Chem. Int. Ed. 2000, 39, 907.
13. P. Pyykkö, Chem. Rev. 1997, 97, 597.
14. H. Schmidbaur, Chem. Soc. Rev. 1995, 394.
15. a) P. Pyykkö, N. Runeberg, F. Mendizabal, Chem. Eur. J. 1997, 3, 1458;
16. b) P. Pyykkö, F. Mendizabal, Inorg. Chem. 1998, 57, 3018;
17. c) P. Pyykkö, T. Tamm, Organometallics, 1998, 17, 4842.
18. P. Pyykkö, N. Runeberg, F. Mendizabal, Chem. Eur. J. 1997, 3, 1451.
19. N. Runeberg, M. Schütz, H.-J. Werner, J. Chem. Phys. 1999, 110, 7210.
20. a) C. King, J. C. Wang, S. Wang, M. N. I. Khan, J. P. Fackler, Jr., Inorg. Chem. 1988, 27, 1672;
21. b) C.-M. Che, H. L. Kwong, V. W. W. Yam, C. K. Cho, J. Chem. Soc. Chem. Commun. 1989, 855;
22. c) L. H. Gade, Angew. Chem. 1997, 109, 1219;
23. Angew. Chem. Int. Ed. Engl. 1997, 36, 1171;
24. d) D. L. Phillips, K. H. Leung, M.-C. Tse, C.-M. Che, V. M. Miskowski, J. Am. Chem. Soc. 1999, 121, 4799.
25. X.-Y. Liu, F. Mota, P. Alemany, J. J. Novoa, S. Alvarez, Chem. Commun. 1998, 1149.
26. R. Ahlrichs, C. Kölmel, J. Phys. Chem. 1990, 94, 5536.
27. a) C. He, J. L. DuBois, B. Hedmann, K. O. Hedgson, S. J. Lippard, Angew. Chem. 2001, 113, 1532;
28. Angew. Chem. Int. Ed. 2001, 40, 1484;
29. b) I. Dance, C. Horn, D. Craig, M. Scudder, G. Bowmaker, J. Am. Chem. Soc. 1998, 120, 10549.
30. a) U. Siemeling, U. Vorfeld, B. Neumann, H.-G. Stammler, Chem. Commun. 1997, 1723;
31. b) P. Stavropoulos, K. Singh, J. R. Long, J. Am. Chem. Soc. 1997, 119, 2942.
32. a) K. Mehrotra, R. Hoffmann, Inorg. Chem. 1978, 17, 2187;
33. b) R. Hoffmann, A. Dedieu, J. Am. Chem. Soc. 1978, 100, 2074;
34. c) Y. Jiang, S. Alvarez, R. Hoffmann, Inorg. Chem. 1985, 24, 749.
35. F. J. Hollander, D. Coucouvanis, J. Am. Chem. Soc. 1974, 96, 5646.
36. a) A. Avdeef, J. P. Fackler, Jr., Inorg. Chem. 1978, 17, 2182;
37. b) J.-M. Poblet, M. Bénard, Chem. Commun. 1998, 1179.
38. a) F. A. Cotton, M. Matusz, R. Poli, X. Feng, J. Am. Chem. Soc. 1988, 110, 7077;
39. b) F. A. Cotton, X. Feng, D. J. Timmons, Inorg. Chem. 1998, 37, 4066.
40. E. Ruiz, S. Alvarez, P. Alemany, R. A. Evarestov, Phys. Rev. B 1997, 56, 7189.
41. H. Schumann, C Janiak, J. Pickardt, U. Börner, Angew. Chem. 1987, 99, 788;
42. Angew. Chem. Int. Ed. Engl. 1987, 26, 789.
43. a) C. Janiak, R. Hoffmann, Angew. Chem. 1989, 101, 1706;
44. Angew. Chem. Int. Ed. Engl. 1989, 25, 1688;
45. b) C. Janiak, R. Hoffmann, J. Am. Chem. Soc. 1990, 112, 5924.
46. P. Schwerdtfeger, Inorg. Chem. 1991, 30, 1660.
47. The shortest determined Cu-Cu bond length (r(Cu-Cu) = 235 pm) was found for tris[1,5-ditolylpentaazadienidocopper(I)], which is far shorter than that in the metal (r(Cu-Cu) = 256 pm): J. Strähle, J. Beck, Angew. Chem. 1985, 97, 419;
48. Angew. Chem. Int. Ed. Engl. 1985, 24, 409;
49. 4 with r(Cu-Cu) = 345 pm: M. R. Churchill, K. L. Kalra, J. Am. Chem. Soc. 1973, 95, 5772.
50. a) G. van Koten, S. L. James, J. T. B. H. Jastrzebski in Comprehensive Organometallic Chemistry II, Vol. 3 (Eds.: E. W. Abel, F. G. A. Stone, G. Wilkinson), Pergamon/Elsevier, Oxford, 1995, p. 57;
51. b) B. J. Hathaway in Comprehensive Coordination Chemistry, Vol. 5 (Ed.: G. Wilkinson), Pergamon/Elsevier, Oxford, 1987, p. 533.
52. J. A. J. Jarvis, M. F. Lappert, B. T. Kilbourn, R. Pearce, J. Chem. Soc. Chem. Commun. 1973, 475.
53. D. Nobel, G. van Koten, A. L. Spek, Angew. Chem. 1989, 101, 211;
54. Angew. Chem. Int. Ed. Engl. 1989, 28, 208.
55. G. van Koten, J. G. Noltes in Fundamental Research in Homogeneous Catalysis, Vol. 3 (Eds.: M: Tsutsui, R. Ugo), Plenum, New York, 1979, p. 953.
56. a) J. M. Zuo, M. Kim, M. O'Keeffe, J. C. H. Spence, Nature 1999, 421, 49;
57. b) W. H. E. Schwarz, S.-G. Wang, Angew. Chem. 2000, 112, 1827;
58. Angew. Chem. Int. Ed. 2000, 39, 1757;
59. c) J. M. Zuo, M. Kim, M. O'Keeffe, J. C H. Spence, Angew. Chem. 2000, 112, 3947;
60. Angew. Chem. Int. Ed. 2000, 39, 3791;
61. d) W. H. E. Schwarz, S.-G. Wang, Angew. Chem. 2000, 112, 3950;
62. Angew. Chem. Int. Ed. 2000, 39, 3794.
63. G. Boche, F. Bosold, M. Marsch, K. Harms, Angew. Chem. 1998, 110, 1779;
64. Angew. Chem. Int. Ed. 1998, 37, 1684.
65. M. John, C. Auel, C. Behrens, M. Marsch, K. Harms, F. Bosold, R. M. Geschwind, P. R. Rajamohanan, G. Boche, Chem. Eur. J. 2000, 6, 3060.
66. 2CuLi(·LiX) crystallize as a solvent-separated ion pairs (SSIP) with almost linear C-Cu-C angles; see ref. [32].
67. C.-M. Che, Z. Mao, V. M. Miskowski, M.-C. Tse, C.-K. Chan, K.-K. Cheung, D. L. Phillips, K.-H. Leung, Angew. Chem. 2000, 112, 4250;
68. Angew. Chem. Int. Ed. 2000, 39, 4084.
69. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., 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, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, C Gonzalez, M. Challacombe, P. M. W. Gill, B. G. Johnson, W. Chen, M. W. Wong, J. L. Andres, M. Head-Gordon, E. S. Replogle, J. A. Pople, Gaussian98, Revision A.1, Gaussian, Pittsburgh PA, 1998.
70. The 6-31 + G(d) basis set and the correlation-consistent basis sets of Dunning et al. were used as implemented in Gaussian98; see ref. [35].
71. M. Dolg, U. Wedig, H. Stoll, H. Preuss, J. Chem. Phys. 1987, 86, 866.
72. a) C. E. Moore, Atomic Energy Levels, U.S. GPO, Washington, 1958;
73. b) H. Hotop, W. C. Lineberger, J. Phys. Chem. Ref. Data 1985, 14, 731.
74. a) R. Wesendrup, L. Kloo, P. Schwerdtfeger, Int. J. Mass. Spectrom. 2000, 201, 17;
75. b) J. M. Martin, A. Sundermann, J. Chem. Phys. 2001, 114, 3408.
76. S. F. Boys, F. Bernadi, Mol. Phys. 1985, 19, 553.
77. All electrons were included in the correlation treatment.
78. a) J. P. Foster, F. Weinhold, J. Am. Chem. Soc. 1980, 102, 7211;
79. b) A. E. Reed, F. Weinhold, J. Chem. Phys. 1983, 78, 4066;
80. c) A. E. Reed, R. B. Weinstock, F. Weinhold, J. Chem. Phys. 1985, 83, 735;
81. d) A. E. Reed, F. Weinhold, J. Chem. Phys. 1985, 83, 1736;
82. e) J. E. Carpenter, F. Weinhold, J. Mol. Struct.: THEOCHEM 1988, 169, 41;
83. f) A. E. Reed, L. A. Curtiss, F. Weinhold, Chem. Rev. 1988, 88, 899.
84. a) C. W. Bauschlicher, S. R. Langhoff, H. Partridge, L. A. Barnes, J. Chem. Phys. 1989, 91, 2399;
85. b) L. A. Barnes, M. Rosi, C. W. Bauschlicher, J. Chem. Phys. 1990, 93, 609.
86. I. Antes, G. Frenking, Organometallics 1995, 14, 4263.
87. -1 above the dissociation limit.
88. A and the ionization potential (IP).
89. P. Schwerdtfeger, R. Wesendrup, G. E. Moyano, A. Sadlej, J. N. Greif, F. Hensel, J. Chem. Phys., in press.
90. Details of the different relations and equations are given in P. H. Harvey, Coord. Chem. Rev. 1996, 153, 175.
91. D. R. Hershbach, V. W. Laurie, J. Chem. Phys. 1961, 35, 458.
92. 2 113.1 (111.0), X = CO 115.1 (113.5), X = CS 154.2 (153.9), X = CNH r(C-N) 117.8 (117.5) r(N-H) 107.1 (100.6), X = CNLi r(C-N) 119.2 (118.6) r(N-Li) 191.8 (181.5).
93. a) M. Böhme, G. Frenking, Chem. Phys. Lett. 1994, 224, 195;
94. b) M. Böhme, G. Frenking, M. T. Reetz, Organometallics 1994, 13, 4237.
95. a) E. Nakamura, S. Mori, M. Nakamura, K. Morokuma, J. Am. Chem. Soc. 1997, 119, 4887;
96. b) E. Nakamura, S. Mori, K. Morokuma, J. Am. Chem. Soc. 1997, 119, 4900;
97. c) E. Nakamura, M. Nakamura, Y. Miyachi, N. Koga, K. Morokuma, J. Am. Chem. Soc. 1993, 115, 99.
98. 2 model systems: P. Pyykkö, J. Li, N. Runeberg, Chem. Phys. Lett. 1994, 218, 133.