Gas-Phase Reaction of Tetraborane(10) with Allene: The Fluxional arachno-1-Carbapentaborane(10) Isomeric System and Derivatives 1,2- And 1,3-Me2-1-CB4H8; Analogies in 1-CB4H10, MeB5H10, and B5H10-

Angewandte Chemie (International Edition in English)

Volumn 36, Issue 13-14, 1997, Pages 1498-1501

  Fox, Mark A ^a   Greatrex, Robert ^a   Hofmann, Matthias ^b   Schleyer, Paul Von R ^b   Williams, Robert E ^c  

^a UNIVERSITY OF LEEDS   (United Kingdom)

^b UNIVERSITY OF ERLANGEN NUREMBERG   (Germany)

^c UNIVERSITY OF SOUTHERN CALIFORNIA   (United States)

Author keywords

Ab initio calculations; Boron; Carboranes; Nmr spectroscopy

Indexed keywords

EID: 0030822097     PISSN: 05700833     EISSN: None     Source Type: Journal    
DOI: 10.1002/anie.199714981     Document Type: Article

References (33)

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11. Recent review: R. E. Williams, "Early carboranes and their structural legacy" in Advances in Organometallic Chemistry, Vol. 36 (Eds.: F. G. A. Stone, R. West), Academic Press, New York, 1994, 36, pp. 1-55; earlier comprehensive review of this field: R. N. Grimes, Carboranes, Academic Press, New York, 1970.
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19. N. N. Greenwood, R. Greatrex, Pure Appl. Chem. 1987, 59, 857; R. E. Williams, F. J. Gerhart, J. Organometal. Chem. 1967, 10, 168.
20. M. Bühl, P. von R. Schleyer, J. Am. Chem. Soc. 1992, 114, 477; M. Diaz, J. Jaballas, J. Arias, H. Lee. T. Onak, ibid. 1996, 118, 4405, and references therein.
21. M. Bühl, P. von R. Schleyer, J. Am. Chem. Soc. 1992, 114, 477; M. Diaz, J. Jaballas, J. Arias, H. Lee. T. Onak, ibid. 1996, 118, 4405, and references therein.
22. W. Kutzelnigg, Isr. J. Chem. 1980, 19, 1980; M. Schindler, W. Kutzelnigg, J. Chem. Phys. 1982, 76, 1919; W. Kutzelnigg, U. Fleischer, M. Schindler, NMR: Basic Princ. Prog. 1990, 23, 165. Huzinaga's basis sets were employed in the recommended contraction scheme (DZ = "double zeta"): S. Huzinaga, Approximate Atomic Wave Functions, University of Alberta, Edmonton, 1971.
23. W. Kutzelnigg, Isr. J. Chem. 1980, 19, 1980; M. Schindler, W. Kutzelnigg, J. Chem. Phys. 1982, 76, 1919; W. Kutzelnigg, U. Fleischer, M. Schindler, NMR: Basic Princ. Prog. 1990, 23, 165. Huzinaga's basis sets were employed in the recommended contraction scheme (DZ = "double zeta"): S. Huzinaga, Approximate Atomic Wave Functions, University of Alberta, Edmonton, 1971.
24. W. Kutzelnigg, Isr. J. Chem. 1980, 19, 1980; M. Schindler, W. Kutzelnigg, J. Chem. Phys. 1982, 76, 1919; W. Kutzelnigg, U. Fleischer, M. Schindler, NMR: Basic Princ. Prog. 1990, 23, 165. Huzinaga's basis sets were employed in the recommended contraction scheme (DZ = "double zeta"): S. Huzinaga, Approximate Atomic Wave Functions, University of Alberta, Edmonton, 1971.
25. W. Kutzelnigg, Isr. J. Chem. 1980, 19, 1980; M. Schindler, W. Kutzelnigg, J. Chem. Phys. 1982, 76, 1919; W. Kutzelnigg, U. Fleischer, M. Schindler, NMR: Basic Princ. Prog. 1990, 23, 165. Huzinaga's basis sets were employed in the recommended contraction scheme (DZ = "double zeta"): S. Huzinaga, Approximate Atomic Wave Functions, University of Alberta, Edmonton, 1971.
26. Structures were optimized at the MP2(fc)/6-31G* level, and relative energies correspond to the MP2(fc)/6-31G* + 0.93 ZPE level of theory. All computations were performed with Gaussian 94, Revision C.3: M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1995.
27. Through a transcription error the computed chemical shifts reported for 4 are incorrect (B. Gangnus, H. Stock, W. Siebert, M. Hofmann, P. von R. Schleyer, Angew. Chem. 1994, 106, 2383; Angew. Chem. Int. Ed. Engl. 1994, 33, 2296. ). The IGLO/II'// MP2(fc)/6-31G* values are C1: δ= -24.9; B2,5: 3.4; B3,4: -5.3.
28. Through a transcription error the computed chemical shifts reported for 4 are incorrect (B. Gangnus, H. Stock, W. Siebert, M. Hofmann, P. von R. Schleyer, Angew. Chem. 1994, 106, 2383; Angew. Chem. Int. Ed. Engl. 1994, 33, 2296. ). The IGLO/II'// MP2(fc)/6-31G* values are C1: δ= -24.9; B2,5: 3.4; B3,4: -5.3.
29. -1 with respect to 4)
30. P. von R. Schleyer, M. Bühl, U. Fleischer, W. Koch, Inorg. Chem. 1990, 29, 153; P. T. Brain, D. Hnyk, D. W. H. Rankin, M. Bühl, P. von R. Schleyer, Polyhedron, 1994, 13, 1453.
31. P. von R. Schleyer, M. Bühl, U. Fleischer, W. Koch, Inorg. Chem. 1990, 29, 153; P. T. Brain, D. Hnyk, D. W. H. Rankin, M. Bühl, P. von R. Schleyer, Polyhedron, 1994, 13, 1453.
32. 11 also gave 5b.
33. S. G. Shore, personal communication.