[(η5-C5H5)(OC)3V=B=N (SiMe3)2: A half-sandwich complex with a terminal borylene ligand

Angewandte Chemie - International Edition

Volumn 42, Issue 2, 2003, Pages 205-208

  Braunschweig, Holger ^a,c   Colling, Miriam ^b   Hu, Chunhua ^b   Radacki, Krzysztof ^a  

^a IMPERIAL COLLEGE LONDON   (United Kingdom)

^b RWTH AACHEN UNIVERSITY   (Germany)

^c UNIVERSITY OF WÜRZBURG   (Germany)

Author keywords

Boron; Borylene complexes; Sandwich complexes; Vanadium

Indexed keywords

BORON; CHEMICAL BONDS; CHEMICAL ELEMENTS; PHOTOCHEMICAL REACTIONS;

HALF-SANDWICH COMPLEX;

VANADIUM;

BORON DERIVATIVE; METAL DERIVATIVE; NITROGEN DERIVATIVE; SILICON DERIVATIVE; VANADIUM DERIVATIVE;

ARTICLE; CHEMICAL BINDING; COMPLEX FORMATION; PHOTOCHEMISTRY; REACTION ANALYSIS; STRUCTURE ANALYSIS;

EID: 0347296032     PISSN: 14337851     EISSN: None     Source Type: Journal    
DOI: 10.1002/anie.200390079     Document Type: Article

References (35)

1. a) H. Braunschweig, Angew. Chem. 1998, 110, 1882; Angew. Chem. Int. Ed. 1998, 37, 1786;
2. a) H. Braunschweig, Angew. Chem. 1998, 110, 1882; Angew. Chem. Int. Ed. 1998, 37, 1786;
3. b) H. Braunschweig, M. Colling, J. Organomet. Chem. 2000, 614, 18;
4. c) H. Braunschweig, M. Colling, Coord. Chem. Rev. 2001, 223, 1;
5. d) H. Braunschweig in Inorganic Chemical Highlights (Eds.: G. Meyer, D. Naumann, L. Wesemann), Wiley-VCH, Weinheim, New York, 2001, p. 213; H. Braunschweig, M. Colling, Eur. J. Inorg. Chem. 2002, in press.
6. d) H. Braunschweig in Inorganic Chemical Highlights (Eds.: G. Meyer, D. Naumann, L. Wesemann), Wiley-VCH, Weinheim, New York, 2001, p. 213; H. Braunschweig, M. Colling, Eur. J. Inorg. Chem. 2002, in press.
7. a) H. Braunschweig, C. Kollann, U. Englert, Angew. Chem. 1998, 110, 3355-3357; Angew. Chem. Int. Ed. 1998, 37, 3179-3180;
8. a) H. Braunschweig, C. Kollann, U. Englert, Angew. Chem. 1998, 110, 3355-3357; Angew. Chem. Int. Ed. 1998, 37, 3179-3180;
9. b) H. Braunschweig, M. Colling, C. Kollann, H.-G. Stammler, Angew. Chem. 2001, 113, 2298-2300; Angew. Chem. Int. Ed. 2001, 40, 2229-2231;
10. b) H. Braunschweig, M. Colling, C. Kollann, H.-G. Stammler, Angew. Chem. 2001, 113, 2298-2300; Angew. Chem. Int. Ed. 2001, 40, 2229-2231;
11. c) H. Braunschweig, M. Colling, C. Kollann, K. Merz, K. Radacki, Angew. Chem. 2001, 113, 4327-4329; Angew. Chem. Int. Ed. 2001, 40, 4198-4200.
12. c) H. Braunschweig, M. Colling, C. Kollann, K. Merz, K. Radacki, Angew. Chem. 2001, 113, 4327-4329; Angew. Chem. Int. Ed. 2001, 40, 4198-4200.
13. a) A. H. Cowley, V. Lomelí, A. Voigt, J. Am. Chem. Soc. 1998, 120, 6401-6402;
14. b) G. J. Irvine, C. E. F. Rickard, W. R. Roper, A. Williamson, L. J. Wright, Angew. Chem. 2000, 112, 978-980; Angew. Chem. Int. Ed. 2000, 39, 948-950.
15. b) G. J. Irvine, C. E. F. Rickard, W. R. Roper, A. Williamson, L. J. Wright, Angew. Chem. 2000, 112, 978-980; Angew. Chem. Int. Ed. 2000, 39, 948-950.
16. a) U. Schubert, U. Kirchgässner, J. Grönen, H. Piana, Polyhedron 1989, 8, 1589-1593, and references therein;
17. b) E. Colomer, R. P. Corriu, C. Marzin, A. Vioux, Inorg. Chem. 1982, 21, 368-373.
18. B. Wrackmeyer, Angew. Chem. 1999, 111, 817-819; Angew. Chem. Int. Ed. 1999, 38, 771-773.
19. B. Wrackmeyer, Angew. Chem. 1999, 111, 817-819; Angew. Chem. Int. Ed. 1999, 38, 771-773.
20. 2. R1 (I > 2σ) = 0.0675, wR2 (all data) = 0.1040; GOF = 0.901. CCDC-190135 contains the supplementary crystallographic data for this paper. These data can be obtained free of charge via www.ccdc.cam.ac.uk/conts/retrieving.html (or from the Cambridge Crystallographic Data Centre, 12, Union Road, Cambridge CB21EZ, UK; fax: (+44)1223-336-033; or deposit@ccdc.cam.ac.uk).
21. It should be noted that the rather long V-C linkage was attributed to a contribution of the acylmetalate resonance structure: G. Erker, R. Pfaff, C. Krüger, S. Werner, Organometallics 1991, 10, 3559-3568.
22. J. B. Wilford, A. Whitla, H. M. Powell, J. Organomet. Chem. 1967, 8, 495-501.
23. a) R. G. Swisher, E. Sinn, A. Brewer, R. N. Grimes, J. Am. Chem. Soc. 1983, 105, 2079-2080;
24. b) R. G. Swisher, E. Sinn, R.N. Grimes, Organometallics 1984, 3, 599-605;
25. c) M. D. Wasczcak, Y. Wang, A. Garg, W. E. Geiger, S. O. Kang, P. J. Carroll, L. G. Sneddon, J. Am. Chem. Soc. 2001, 123, 2783-2790.
26. A. J. Hartshorn, M. F. Lappert, K. Turner, J. Chem. Soc. Dalton Trans. 1978, 348-356.
27. W. B. Studebaker, M. Brookhart, J. Organomet. Chem. 1986, 310, C39-C41.
28. h and the ZPVE (in Hartrees, in parentheses) were calculated at the B3LYP-level with 6-31G(d,p) basis sets for non-metal atoms and CEP-31G {A} or Wachters {B} basis sets for vanadium: 7: vertical: -685.757456 (0.140239) {A}, -1558.431046 (0.140252) {B}, horizontal: -685.7539332 (0.139742) {A}, -1558.427663 (0.139547) {B}; 5: vertical: -1503.172561 (0.345511) {A}, horizontal: -1503.165131 (0.34605) {A}. Gaussian98 (Revision A.11), 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. 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, Gaussian, Inc., Pittsburgh, PA, 2001; A. J. H. Wachters, J. Chem. Phys. 1970, 52, 1033-1036; A. J. H. Wachters, IBM Tech. Rept. RJ584, 1969; W. Bauschlicher, Jr., S. R. Langhoff, L. A. Barnes, J. Chem. Phys. 1989, 91, 2399-2411; the basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 5/22/02 (developed and distributed by the Environmental and Molecular Sciences Laboratory, Richland, WA, USA, and funded by the U.S. Department of Energy.
29. h and the ZPVE (in Hartrees, in parentheses) were calculated at the B3LYP-level with 6-31G(d,p) basis sets for non-metal atoms and CEP-31G {A} or Wachters {B} basis sets for vanadium: 7: vertical: -685.757456 (0.140239) {A}, -1558.431046 (0.140252) {B}, horizontal: -685.7539332 (0.139742) {A}, -1558.427663 (0.139547) {B}; 5: vertical: -1503.172561 (0.345511) {A}, horizontal: -1503.165131 (0.34605) {A}. Gaussian98 (Revision A.11), 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. 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, Gaussian, Inc., Pittsburgh, PA, 2001; A. J. H. Wachters, J. Chem. Phys. 1970, 52, 1033-1036; A. J. H. Wachters, IBM Tech. Rept. RJ584, 1969; W. Bauschlicher, Jr., S. R. Langhoff, L. A. Barnes, J. Chem. Phys. 1989, 91, 2399-2411; the basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 5/22/02 (developed and distributed by the Environmental and Molecular Sciences Laboratory, Richland, WA, USA, and funded by the U.S. Department of Energy.
30. h and the ZPVE (in Hartrees, in parentheses) were calculated at the B3LYP-level with 6-31G(d,p) basis sets for non-metal atoms and CEP-31G {A} or Wachters {B} basis sets for vanadium: 7: vertical: -685.757456 (0.140239) {A}, -1558.431046 (0.140252) {B}, horizontal: -685.7539332 (0.139742) {A}, -1558.427663 (0.139547) {B}; 5: vertical: -1503.172561 (0.345511) {A}, horizontal: -1503.165131 (0.34605) {A}. Gaussian98 (Revision A.11), 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. 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, Gaussian, Inc., Pittsburgh, PA, 2001; A. J. H. Wachters, J. Chem. Phys. 1970, 52, 1033-1036; A. J. H. Wachters, IBM Tech. Rept. RJ584, 1969; W. Bauschlicher, Jr., S. R. Langhoff, L. A. Barnes, J. Chem. Phys. 1989, 91, 2399-2411; the basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 5/22/02 (developed and distributed by the Environmental and Molecular Sciences Laboratory, Richland, WA, USA, and funded by the U.S. Department of Energy.
31. h and the ZPVE (in Hartrees, in parentheses) were calculated at the B3LYP-level with 6-31G(d,p) basis sets for non-metal atoms and CEP-31G {A} or Wachters {B} basis sets for vanadium: 7: vertical: -685.757456 (0.140239) {A}, -1558.431046 (0.140252) {B}, horizontal: -685.7539332 (0.139742) {A}, -1558.427663 (0.139547) {B}; 5: vertical: -1503.172561 (0.345511) {A}, horizontal: -1503.165131 (0.34605) {A}. Gaussian98 (Revision A.11), 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. 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, Gaussian, Inc., Pittsburgh, PA, 2001; A. J. H. Wachters, J. Chem. Phys. 1970, 52, 1033-1036; A. J. H. Wachters, IBM Tech. Rept. RJ584, 1969; W. Bauschlicher, Jr., S. R. Langhoff, L. A. Barnes, J. Chem. Phys. 1989, 91, 2399-2411; the basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 5/22/02 (developed and distributed by the Environmental and Molecular Sciences Laboratory, Richland, WA, USA, and funded by the U.S. Department of Energy.
32. h and the ZPVE (in Hartrees, in parentheses) were calculated at the B3LYP-level with 6-31G(d,p) basis sets for non-metal atoms and CEP-31G {A} or Wachters {B} basis sets for vanadium: 7: vertical: -685.757456 (0.140239) {A}, -1558.431046 (0.140252) {B}, horizontal: -685.7539332 (0.139742) {A}, -1558.427663 (0.139547) {B}; 5: vertical: -1503.172561 (0.345511) {A}, horizontal: -1503.165131 (0.34605) {A}. Gaussian98 (Revision A.11), 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. 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, Gaussian, Inc., Pittsburgh, PA, 2001; A. J. H. Wachters, J. Chem. Phys. 1970, 52, 1033-1036; A. J. H. Wachters, IBM Tech. Rept. RJ584, 1969; W. Bauschlicher, Jr., S. R. Langhoff, L. A. Barnes, J. Chem. Phys. 1989, 91, 2399-2411; the basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 5/22/02 (developed and distributed by the Environmental and Molecular Sciences Laboratory, Richland, WA, USA, and funded by the U.S. Department of Energy.
33. m-V-B were changed in 5° steps over a range of 120° for the former two and 72° for the latter one, and the distances between terminal atoms of different groups, that is Cp, Me, and CO were calculated. For geometries with the smallest interatomic distances the search was repeated in 2° steps over ranges of ±60° and ±36°. The following distances [Å] were determined; vertical: Cp-Me 1.633 (smallest distance), 2.412 (average distance), CO-Me 1.652 (smallest distance), 2.308 (average distance); horizontal: Cp-Me 1.959 (smallest distance), 2.887 (average distance), CO-Me 1.214 (smallest distance), 1.926 (average distance). While Cp-Me distances are comparable and even somewhat larger for the horizontal orientation, the very small CO-Me distances for the latter are evident. Although those results are of qualitative nature, they clearly provide evidence that the horizontal arrangement is sterically less favored.
34. C. K. Fair, MolEN. An Interactive Intelligent System for Crystal Structure Analysis, Enraf-Nonius, Delft, The Netherlands, 1990.
35. G. M. Sheldrick, Program Package SHELXTL, Version 5.1. Bruker Analytical X-ray Systems, Inc., Madison, Wisconsin, USA, 1998.