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One lithium atom binding with P-nitroaniline: lithium salts or lithium electrides?

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Abstract

Recently, both lithium (Li) salts and Li electrides formed by one Li atom interacting with ligand complexes, have been widely investigated. An interesting question emerges: is the configuration of one Li atom interacting with ligand complexes a Li salt or electride? In the present work, four configurations n-Li-PNA (n = 1–4) were obtained by binding one Li atom with the p-nitroaniline (PNA) at different positions to explore this question. The results show that 1-Li-PNA and 2-Li-PNA are typical Li salts, and 4-Li-PNA is a typical Li electride. Significantly, 3-Li-PNA possesses both characteristics of Li salt and electride. At the same time, 3-Li-PNA has the largest first hyperpolarizability (2.9 × 106 au) by ROMP2 method compared with the other three configurations. Furthermore, the first hyperpolarizability of 3-Li-PNA is about 2600 times larger than that of PNA. Further, the vertical ionization potential (VIP) and interaction energy (E int) indicate that 3-Li-PNA is less stable than 1-Li-PNA and 2-Li-PNA (Li salts), but is more stable than 4-Li-PNA (Li electrides).

The present work shows how to distinguish a compound with Li salt or Li electride characteristic and predicts a new compound with both Li salt and Li electride characteristic

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Acknowledgments

The authors gratefully acknowledge financial support from National Science Foundation of China (NSFC) (21003019, 21473026), the Science and Technology Development Planning of Jilin Province (201201062 and 20140101046JC), the Computing Center of Jilin Province provided essential support and H.-L.X. acknowledges support from the Hong Kong Scholars Program. And Project funded by China Postdoctoral Science Foundation 2014 M560227).

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Authors and Affiliations

  1. Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun, 130024, Jilin, People’s Republic of China

    Ying Gao, Heng-Qing Wu, Shi-Ling Sun, Hong-Liang Xu & Zhong-min Su

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  1. Ying Gao
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  2. Heng-Qing Wu
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  3. Shi-Ling Sun
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  4. Hong-Liang Xu
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Correspondence to Hong-Liang Xu or Zhong-min Su.

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Gao, Y., Wu, HQ., Sun, SL. et al. One lithium atom binding with P-nitroaniline: lithium salts or lithium electrides?. J Mol Model 21, 23 (2015). https://doi.org/10.1007/s00894-014-2560-6

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