The research in Xiamen is supported by the Natural Science Foundation of China (No 20533020, 20873106) and the National Basic Research Program of China (204CB719902). S.S. is supported by an ISF grant (16/06)
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The Inverted Bond in [1.1.1]Propellane is a Charge-Shift Bond†
Article first published online: 15 DEC 2008
DOI: 10.1002/anie.200804965
Copyright © 2009 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
Additional Information
How to Cite
Wu, W., Gu, J., Song, J., Shaik, S. and Hiberty, Philippe C. (2009), The Inverted Bond in [1.1.1]Propellane is a Charge-Shift Bond. Angew. Chem. Int. Ed., 48: 1407–1410. doi: 10.1002/anie.200804965
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Publication History
- Issue published online: 30 JAN 2009
- Article first published online: 15 DEC 2008
- Manuscript Received: 10 OCT 2008
Funded by
- Natural Science Foundation of China. Grant Numbers: 20533020, 20873106
- National Basic Research Program of China. Grant Number: 204CB719902
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- 11, , , , , , , Angew. Chem. 2005, 117, 3993;Angew. Chem. Int. Ed. 2005, 44, 3925.Direct Link:Direct Link:
- 12For example, the Laplacian of the density at the BCP amounts to 0.58 for the CS bond of F2, versus −0.62 for the classical C
C bond of ethane. See: L. Zhang, F. Ying, W. Wu, P. C. Hiberty, S. Shaik, Chem. Eur. J. 2008, in press. - 13
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- 17We are thankful to one of the referees for inducing us to make this prediction.
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- 19M. J. Frisch et al., Gaussian 03, Revision D.01; Gaussian, Inc.: Wallingford CT, 2004 (see Supporting Information).
- 20H.-J. Werner et al., MOLPRO, a package of ab initio programs, Version 2002.1 (see Supporting Information).
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- 21aL. Song, Y. Mo, Q. Zhang, W. Wu, XMVB: An Ab Initio Nonorthogonal Valence Bond Program, Xiamen University, Xiamen, 1999;
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- 22For example, a pentagerma[1.1.1]propellane has been synthesized: See D. Nied, W. Klopper, F. Breher, Angew. Chem. 2009, 121, 1439; Angew. Chem. Int. Ed. 2009, 48, 1411.

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