Modulation of the C-C distance in disubstituted 1,2-R2-o-carboranes. Crystal structure of closo 1,2-(SPh)2-1,2-C2B10H10

Journal of Organometallic Chemistry

Volumn 657, Issue 1-2, 2002, Pages 232-238

  Llop, Jordi ^a   Viñas, Clara ^a   Oliva, Josep M ^a   Teixidor, Francesc ^a   Flores, Miquel Angel ^b   Kivekas, Raikko ^c   Sillanpää, Reijo ^d  

^a INSTITUT DE CIÈNCIA DE MATERIALS DE BARCELONA ICMAB CSIC   (Spain)

^b REPSOL YPF   (Spain)

^c UNIVERSITY OF HELSINKI   (Finland)

^d UNIVERSITY OF TURKU   (Finland)

Author keywords

Bond modulation; Bond critical point; Closo carboranes

Indexed keywords

CARBON; CARBORANE DERIVATIVE; SULFUR;

ARTICLE; CALCULATION; CHEMICAL BOND; CONTROLLED STUDY; CRYSTAL STRUCTURE; DENSITY; ELECTRON TRANSPORT; MODULATION; X RAY CRYSTALLOGRAPHY; X RAY DIFFRACTION;

EID: 0036741206     PISSN: 0022328X     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0022-328X(02)01637-6     Document Type: Article

References (25)

1. W.J. Evans, K.J. Forrestal, J.W. Ziller, J. Am. Chem. Soc. 117 (1995) 12635 (and references therein).
2. N.W. Alcock, Bonding and Structure, Ellis Horwood, 1990,
3. Z.G. Lewis, A.J. Welch, J. Organomet. Chem. 430 (1992) C45;
4. U. Grädler, A.S. Weller, A.J. Welch, D. Reed, J. Chem. Soc. Dalton Trans. (1996) 335;
5. F. Teixidor, C. Viñas, M.A. Flores, G.M. Rosair, A.J. Welch, A.S. Weller, Inorg. Chem. 37 (1998) 5394.
6. A.J. Welch, in: P. Braunstein, L.A. Oro, P.R. Raithby (Eds.), Steric Effects in Metallacarboranes in Metal Clusters in Chemistry, Wiley-VCH, 1999, p. 69.
7. F. Teixidor, M.A. Flores, C. Viñas, R. Sillanpää, R. Kivekäs, J. Am. Chem. Soc. 122 (2000) 1963.
8. J.-H. Kim, M. Lamrani, J.-W. Hwang, Y. Do, Chem. Commun. (1997) 1761.
9. J. Llop, C. Viñas, F. Teixidor, L. Victori, R. Kivekäs, R. Sillanpää, Organometallics 19 (2001) 4024.
10. M.P. Mingos, M.I. Forsyth, A.J. Welch, Chem. Commun. (1977) 605.
11. Z.G. Lewis, A.J. Welch, J. Organomet. Chem. 430 (1992) C45;
12. U. Grädler, A.S. Weller, A.J. Welch, D. Reed, J. Chem. Soc. Dalton Trans. (1996) 335.
13. R. Kivekäs, R. Sillanpää F. Teixidor, C. Viñas, R. Nuñez, M. Abad, Acta Crystallogr. Sect. C 51 (1995) 1864.
14. A. Bondi, J. Phys. Chem. 68 (1964) 441.
15. F. Teixidor, C. Viñas, J. Rius, C. Miravitlles, J. Casabo, Inorg. Chem. 29 (1990) 149.
16. F. Teixidor, A. Romerosa, J. Rius, C Miravitlles, J. Casabo, C Viñas, E. Sanchez, J. Chem. Soc Dalton Trans. (1990) 525.
17. R. Kivekäs, R. Benakki, C. Viñas, R. Sillanpää, Acta Crystallogr. Sect. C 55 (1999) 1581.
18. R. Kivekäs, R. Sillanpää, F. Teixidor, C. Viñas, R. Nuñez, Acta Crystallogr. Sect. C 50 (1994) 2027.
19. As a reviewer has suggested the NHOMO may well be the non-bonding orbital (*) shown in Fig. 3. The graphical representation displayed in Fig. 4 seems to support this possibility. This lowering in energy with regard to the HOMO can be the result of symmetry allowed orbital mixing with filled and empty orbitals on the original cluster. We thank the reviewer for his comments.
20. R.F.W. Bader, Atoms in Molecules: A Quantum Theory, Clarendon Press, Oxford, 1994.
21. G.M. Sheldrick, SHELX-97. Program for Crystal Structure Refinement, University of Göttingen, Germany, 1997.
22. 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, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, B.B. Stefenov, 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. Andrés, M. Head-Gordon, E.S. Replogle, J.A. Pople, GAUSSIAN-98, Gaussian, Inc, Pittsburgh, PA, 1998.
23. CRC Handbook of Chemistry and Physics, 73rd ed., D.R. Lide, Ed. In Chief, CRC Press Inc, Boca Raton, Florida, 1992.
24. M.G. Davidson, T.G. Hibbert, J.A.K. Howard, A. Mackinnon, K. Wade, Chem. Commun. 19 (1996) 2285.
25. Z.G. Lewis, A.J. Welch, Acta Crystallogr. Sect. C 49 (1993) 705.