The first delocalized phosphole containing a planar tricoordinate phosphorus atom: 1-[bis(trimethylsilyl)methyl]-3,5-bis(trimethylsilyl)-1,2,4-triphosphole

Angewandte Chemie - International Edition

Volumn 37, Issue 8, 1998, Pages 1083-1086

  Geoffrey, F ^d   Cloke, N ^a   Hitchcock, Peter B ^a   Hunnable, Philip ^a   Nixon, John F ^a   Nyulászi, Lászlo ^b   Niecke, Edgar ^c   Thelen, Vera ^c  

^a UNIVERSITY OF SUSSEX   (United Kingdom)

^b BUDAPEST UNIVERSITY OF TECHNOLOGY AND ECONOMICS   (Hungary)

^c UNIVERSITY OF BONN   (Germany)

^d NONE

Author keywords

Aromaticity; Heterocycles; Phospholes; Phosphorus

Indexed keywords

EID: 0344382059     PISSN: 14337851     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1521-3773(19980504)37:8<1083::AID-ANIE1083>3.0.CO;2-C     Document Type: Article

References (33)

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26. Quantum-chemical calculations were carried out with the GAUSSIAN 94 suite of programs. Gaussian 94, Revision B.2: M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheesman, 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. Geometry optimization was carried out at the HF/3-21G(*)level for 1-[bis(trimethylsilyl)-methyl]-3,5-bis(trimethylsilyl)-1,2,4-triphosphole (3) and for 1-[bis-(trimethylsilyl)methyl]-3,5-disilyl-1,2,4-triphosphole. For the rest of the compounds optimizations were carried out at the HF/6-31G* and MP2/6-31G* levels of theory. Second derivatives of these compounds were calculated at the HF/6-31G* level, resulting in all positive harmonic frequencies.
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33. (Kα) radiation, data collection with an Enraf-Nonius CAD4 diffractometer. Of 4727 reflections measured, 2127 were observed (I > 2σ(I)). R = 0.083, wR2 = 0.182. Crystallographic data (excluding structure factors) for the structure reported in this paper have been deposited with the Cambridge Crystallographic Data Center as supplementary publication no. CCDC-101 105. Copies of the data can be obtained free of charge on application to CCDC, 12 Union Road, Cambridge CB21EZ, UK (fax: (+44) 1223-336-033; e-mail: deposit@ccdc.cam.ac.uk).