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Bonding analysis of the donor–acceptor sandwiches CpE–MCp (E = B, Al, Ga; M = Li, Na, K; Cp = η 5-C5H5)

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Abstract

The nature of E–M bonds in CpE–MCp (E = B, Al, Ga; M = Li, Na, K; Cp = η 5-C5H5) donor–acceptor sandwiches was studied using the atoms in molecules (AIM) theory, electron localization function (ELF), energy decomposition analysis (EDA), and natural bond orbital analysis (NBO) methods. Both topological and orbital analysis show that the E atom determines the bond strength of the E–M bonds, while the M atom has little influence on it. E–M bond strength decreases in the order E = B, Al, and Ga. The EDA analysis shows that the electrostatic character decreases following the sequence E = B > Al > Ga. Not only the s orbital, but also the p orbital of the E/M atom participates in formation of the E–M bond. The interactions of E and M with Cp are different. The M–Cp interaction is purely electrostatic while the E–Cp interaction has a partly covalent character.

Left Three-dimensional (3D) cross section electron localization function through the molecules of CpE-MCp (E = B, Al, Ga; M = Li, Na, K). Blue Core C(E/M) basins, red valence V(E, M) basins, green bonding V(C, C) basin. Right Molecular graph of CpE-MCp

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Acknowledgments

Thanks to International Science Editing for editing this paper. This work was supported by the National Natural Science Foundation of China (Contract NO. 21102033, 21372062, 21171047, 21373075, 21371045), the Education Department Foundation of Hebei Province (NO. ZD20131053, ZH2012106). The authors would also like to thank Professor Qingzhong Li for providing the ADF2008.1 program.

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Authors and Affiliations

  1. College of Chemistry and Material Science, Hebei Normal University, Road East of 2nd Ring South, Shijiazhuang, 050024, China

    Suhong Huo, Decheng Meng, Xiayan Zhang, Lingpeng Meng & Xiaoyan Li

  2. College of Chemical and Materials Engineering, Yanching Institute of Technology, Road North of Yingbin, Yanjiao National High-tech Industry Development Zone, 101601, Sanhe, China

    Suhong Huo

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  1. Suhong Huo
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  2. Decheng Meng
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  3. Xiayan Zhang
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  4. Lingpeng Meng
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  5. Xiaoyan Li
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Correspondence to Xiaoyan Li.

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Huo, S., Meng, D., Zhang, X. et al. Bonding analysis of the donor–acceptor sandwiches CpE–MCp (E = B, Al, Ga; M = Li, Na, K; Cp = η 5-C5H5). J Mol Model 20, 2455 (2014). https://doi.org/10.1007/s00894-014-2455-6

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  • DOI: https://doi.org/10.1007/s00894-014-2455-6

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