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Combined DFT and NBO study on the electronic basis of Si···N-β-donor bond

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Abstract

Two groups of isoelectronic molecules with different SiXN (X=C, N, O ) units are analyzed by a combined DFT and NBO study to investigate the electronic basis of Si···N-β-donor bond. The influence of various energy components on the formation of Si···N-β-donor bond is explored. The importance of the electron delocalization from the lone pair of nitrogen atom into the acceptor-orbitals connected with Si atom is elicited by our calculations. The electron delocalization from the lone pair of nitrogen atom into the antibonding orbital of Si-X bond is quite different among the isoelectronic molecules with various types of SiXN units.

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Acknowledgments

We gratefully acknowledge Professor Frank A Weinhold (University of Wisconsin-Madison, Theoretical Chemistry Institute) for his kind help. B.Y. thanks Professor Fernando Martín, Dr Bin Li, and Dr Jihuan Tian for valuable discussions. This work is supported by the National Natural Science Foundation of China (Grant No. 20873009), the Research Fund for the Doctoral Program of Higher Education (20060027001) and the Major State Basic Research Development Programs (Grant No. 2002CB613406).

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Authors and Affiliations

  1. College of Chemistry, Beijing Normal University, Beijing, 100875, People’s Republic of China

    Bing Yin, YuanHe Huang & Guo Wang

  2. Departamento de Química, C-9, Universidad Autónoma de Madrid, 28049, Madrid, Spain

    Yang Wang

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  1. Bing Yin
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  2. YuanHe Huang
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  3. Guo Wang
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  4. Yang Wang
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Correspondence to YuanHe Huang.

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Yin, B., Huang, Y., Wang, G. et al. Combined DFT and NBO study on the electronic basis of Si···N-β-donor bond. J Mol Model 16, 437–446 (2010). https://doi.org/10.1007/s00894-009-0560-8

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  • DOI: https://doi.org/10.1007/s00894-009-0560-8

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