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A theoretical investigation of one-dimensional lithium-bonded chain: enhanced first hyperpolarizability and little red-shift

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Abstract

We present a theoretical investigation of the electric properties of two kinds of one-dimensional lithium bonded chains: (NC-Li)n and (NC-CC-Li)n (n = 1–8). The resulting (NC-Li)n and (NC-CC-Li)n were found to exhibit enhanced first hyperpolarizabilities (β 0) with increasing n, and a slight change in the absorption maximum wavelength λmax at the crucial transition. Comparing with (NC-Li)n, (NC-CC-Li)n exhibited particularly drastically enhanced β 0 values due to clearly enhanced coupled oscillators and double-degenerated charge transitions. β 0 is known to be the microscopic origin of the second-order non-linear optical (NLO) property, and λmax is an approximate measure of the transparency achievable, thus both are important indices of high-performance NLO molecules. Therefore, our investigations into one-dimensional lithium bond chains will be beneficial to understanding the relationship between β 0 and λmax, thus aiding the design of one-dimensional NLO materials with excellent transparence-efficiency.

One-dimensional lithium bond complexes (NC-Li)n and (NC-CC-Li)n showing the π-Li-bond-π interactions investigated. The resulting (NC-Li)n and (NC-CC-Li)n exhibited enhanced first hyperpolarizabilities (β 0) with increasing n, and a slight change in the absorption maximum wavelength λmax at the crucial transition.

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Acknowledgments

This work was supported by the National Natural Science Foundation of China (No. 21303065 and 21473026), the Natural Science Foundation of Anhui Province (No. 10040606Q55) and Anhui University Natural Science Research Project (No.KJ2013B242)

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Authors and Affiliations

  1. School of Chemistry and Materials Science, Huaibei Normal University, Huaibei, 235000, China

    Fang Ma & Dongsheng Bai

  2. Institute of Functional Material Chemistry Faculty of Chemistry, Northeast Normal University, Changchun, 130024, China

    Hongliang Xu

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  1. Fang Ma
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  2. Dongsheng Bai
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  3. Hongliang Xu
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Correspondence to Fang Ma or Hongliang Xu.

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ESM 1

NBO charge, the hyperpolarizabilities of (NC-Li)4 and (NC-CC-Li)4 in different applied electric fields, a comparison of the results between CIS and TD-DFT(LC-BLYP), and electrostatic potentials on (NC -Li)n. (DOC 1418 kb)

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Ma, F., Bai, D. & Xu, H. A theoretical investigation of one-dimensional lithium-bonded chain: enhanced first hyperpolarizability and little red-shift. J Mol Model 20, 2532 (2014). https://doi.org/10.1007/s00894-014-2532-x

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