DFT studies of the σ-donor/π-acceptor properties of [SnCB 10H11]- and its relationship to [SnCI 3]-, CO, PF3, [SnB11H 11]2-, SnC2B9H11, and related SnC2BnHn+2 compounds

Canadian Journal of Chemistry

Volumn 87, Issue 1 SPEC. ISS., 2009, Pages 63-71

  Fox, Mark A ^a   Marder, Todd B ^a   Wesemann, Lars ^b  

^a DURHAM UNIVERSITY   (United Kingdom)

^b UNIVERSITY OF TÜBINGEN   (Germany)

Author keywords

Borane cluster; DFT calculations; Tin

Indexed keywords

ACCEPTOR PROPERTIES; BORANE CLUSTER; CARBON CONTAINING; DFT CALCULATION; DFT CALCULATIONS; DFT STUDY; DICARBON; DONOR AND ACCEPTOR; LEWIS ACID; LUMO ENERGY; NEGATIVE CHARGE;

BORON; BORON COMPOUNDS; PROBABILITY DENSITY FUNCTION; SULFUR COMPOUNDS; TIN;

CARBON CLUSTERS;

EID: 62549159854     PISSN: 00084042     EISSN: None     Source Type: Journal    
DOI: 10.1139/V08-081     Document Type: Article

References (54)

1. D. Joosten, I. Weissinger, M. Kirchmann, C. Maichle-Mössmer, F.M. Schappacher, R. Pöttgen, and L. Wesemann. Organometallics, 26, 5696 (2007).
2. A.R. Rossi and R. Hoffmann. Inorg. Chem. 14, 365 (1975).
3. M. Kretschmer, P.S. Pregosin, and J. Rüegger. J. Organomet. Chem. 241, 87 (1983).
4. (a) J.A. Long, T.B. Marder, P.E. Behnken, and M.F. Hawthorne. J. Am. Chem. Soc. 106, 2979 (1984);
5. (b) see also: R.R. Schrock and J.A. Osborn. J. Am. Chem. Soc. 93, 2397 (1971).
6. R.W. Chapman, J.G. Kester, K. Folting, W.E. Streib, and L.J. Todd. Inorg. Chem. 31, 979 (1992).
7. T. Gädt and L. Wesemann. Z. Anorg. Allg. Chem. 633, 693 (2007).
8. T. Marx, L. Wesemann, S. Dehnen, and I. Pantenburg. Chem. Eur. J. 7, 3025 (2001).
9. (a) T. Gädt and L. Wesemann. Organometallics, 26, 2474 (2007);
10. (b) S. Hagen, H. Schubert, C. Maichle-Mössmer, I. Pantenburg, F. Weigend, and L. Wesemann. Inorg. Chem. 46, 6775 (2007);
11. (c) T. Gädt and L. Wesemann. Dalton Trans. 328 (2006);
12. (d) T. Gädt, L Eichele, and L. Wesemann. Dalton Trans. 2706 (2006);
13. (e) S. Hagen, L. Wesemann, and I. Pantenburg. Chem. Commun. 8, 1013 (2005);
14. (f) T. Marx, B. Mosel, I. Pantenburg, S. Hagen, H. Shulze, and L. Wesemann. Chem. Eur. J. 9, 4472 (2003);
15. (g) S. Hagen, I. Pantenburg, F. Weigend, C. Wickleder, and L. Wesemann. Angew. Chem. Int. Ed. 42, 1501 (2003);
16. (h) L. Wesemann, S. Hagen, T. Marx, I. Pantenburg, M. Nobis, and D. Drießen-Hölscher. Eur. J. Inorg. Chem. 2261 (2002).
17. (a) M. Kirchmann, K. Eichele, F.M. Schappacher, R. Pöttgen, and L. Wesemann. Angew. Chem. Int. Ed. 47, 963 (2008);
18. (b) For a Highlight, see: S. Aldridge. Angew. Chem. Int. Ed. 47, 2348, (2008).
19. (a) R.L. Voorhees and R.W. Rudolph. J. Am. Chem. Soc. 91, 2173 (1969);
20. (b) R.W. Rudolph and V. Chowdhry. Inorg. Chem. 13, 248 (1974).
21. R.W. Rudolph, R.L. Voorhees, and R.E. Cochoy. J. Am. Chem. Soc. 92, 3351 (1970).
22. T.B. Marder and M.F. Hawthorne. Unpublished work.1976.
23. A.H. Cowley, P. Galow, N.S. Hosmane, P. Jutzi, and N.C. Norman. J. Chem. Soc. Chem. Commun. 1564 (1984).
24. P. Jutzi, P. Galow, S. Abu-Orabi, A.M. Arif, A.H. Cowley, and N.C. Norman. Organometallics, 6, 1024 (1987).
25. N.S. Hosmane, P. de Meester, N.N. Maldar, S.B. Potts, S.S.C. Chu, and R.H. Herber. Organometallics, 5, 772 (1986).
26. R.D. Barreto, T.P. Fehlner, and N.S. Hosmane. Inorg. Chem. 27, 453 (1988).
27. (a) U. Siriwardane, N.S. Hosmane, and S.S.C. Chu. Acta Crystallogr. C43, 1067 (1987);
28. (b) J.A. Maguire, G.P. Ford, and N.S. Hosmane. Inorg. Chem. 27, 3354 (1988);
29. (c) N.S. Hosmane, M.S. Islam, U. Siriwardane, J.A. Maguire, and C.F. Campana. Organometallics, 6, 2447 (1987).
30. N.S. Hosmane, R.D. Barreto, M.A. Tolle, J.J. Alexander, W. Quintana, U. Siriwardane, S.G. Shore, and R.E. Williams. Inorg. Chem. 29, 2698 (1990).
31. N.S. Hosmane, N.S. Sirmokadam, and R.H. Herber. Organometallics, 3, 1665 (1984).
32. K.-S. Wong and R.N. Grimes. Inorg. Chem. 16, 2053 (1977).
33. N.S. Hosmane, L. Jia, H. Zhang, and J.A. Maguire, Organometallics, 13, 1411 (1994).
34. N.M.M. Wilson, D. Ellis, A.S.F. Boyd, B.T. Giles, S.A. Macgregor, G.M. Rosair, and A.J. Welch. Chem. Commun. 464 (2002).
35. K. Nestor, B. Štíbr, T. Jelínek, and J.D. Kennedy. J. Chem. Soc. Dalton Trans. 1661 (1993).
36. K.-H. Wong, H.-S. Chan, and Z. Xie. Organometallics, 22, 1775 (2003).
37. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery, Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.N.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, and J.A. Pople. Gaussian 03. Revision C.02 [computer program]. Gaussian, Inc., Wallingford, Conn. 2004.
38. (a) A.D. Becke. J. Chem. Phys. 98, 5648 (1993);
39. (b) C. Lee, W. Yang, and R.G. Parr. Phys. Rev. B, 37, 785 (1988).
40. (a) G.A. Petersson and M.A. Al-Laham. J. Chem. Phys. 94, 6081 (1991);
41. (b) G.A. Petersson, A. Bennett, T.G. Tensfeldt, M.A. Al-Laham, W.A. Shirley, and J. Mantzaris. J. Chem. Phys. 89, 2193 (1988).
42. (a) T.H. Dunning Jr. and P.J. Hay. In Modern theoretical chemistry. Vol. 3. Edited by H. F. Schaefer III. Plenum, New York.1976;
43. (b) P.J. Hay and W.R. Wadt. J. Chem. Phys. 82, 270 (1985);
44. (c) W.R. Wadt and P.J. Hay. J. Chem. Phys. 82, 284 (1985);
45. (d) P.J. Hay and W.R. Wadt. J. Chem. Phys. 82, 299 (1985).
46. A.-R. Allouche. Gabedit 2.1.0. CNRS and Université Claude Bernard, Lyon1, France. 2007. Available from http:// gabedit.sourceforge.net.
47. N.M. O'Boyle and J.G. Vos. GaussSum 1.0. Dublin City University, Ireland. 2005. Available from http://gausssum. sourceforge.net.
48. R. McIntosh, D. Ellis, J. Gil-Lostes, K.J. Dalby, G.M. Rosair, and A.J. Welch. Dalton Trans. 1842 (2005).
49. (a) M. Bühl and P.v.R. Schleyer. J. Am. Chem. Soc. 114, 477 (1992);
50. (b) M.A. Fox, A.E. Goeta, A.K. Hughes, and A.L. Johnson. J. Chem. Soc. Dalton Trans. 2132 (2002).
51. (a) E.S. Alekseyeva, A.S. Batsanov, L.A. Boyd, M. A. Fox, T.G. Hibbert, J.A.K. Howard, J.A.H. MacBride, A. Mackinnon, and K. Wade. Dalton Trans. 475 (2003);
52. (b) A.R. Turner, H.E. Robertson, K.B. Borisenko, D.W.H. Rankin, and M.A. Fox. Dalton Trans. 1310 (2005).
53. (a) J. Campbell, H.P.A. Mercier, H. Franke, D.P. Santry, D.A. Dixon, and G.J. Schrobilgen. Inorg. Chem. 41, 86 (2002);
54. (b) Y. Mizuhata, N. Takeda, T. Sasamori, and N. Tokitoh. Chem. Commun. 5876 (2005).