A theoretical investigation of one-dimensional lithium-bonded chain: enhanced first hyperpolarizability and little red-shift
详细信息 查看全文
- 作者：Fang Ma (1)
Dongsheng Bai (1)
Hongliang Xu (2) - 关键词：First hyperpolarizability ; Lithium bond ; Non ; linear optical ; Red ; shift ; Transparence ; efficiency
- 刊名：Journal of Molecular Modeling
- 出版年：2014
- 出版时间：December 2014
- 年：2014
- 卷：20
- 期：12
- 全文大小：1,819 KB
- 参考文献：1. Coe BJ, Jones LA, Brunschwig BS, Asselberghs I, Clays K, Persoons A (2003) Highly unusual effects of π-conjugation extension on the molecular linear and quadratic nonlinear optical properties of ruthenium(II) ammine complexes. J Am Chem Soc 125:862-63 CrossRef
2. Champagne B, Perpete EA, Jacquemin D, Gisbergen SJA, Baerends EJ, Ghaoui CS, Robins KA, Kirtman B (2000) Assessment of conventional density functional schemes for computing the dipole moment and (hyper)polarizabilities of push–pull π-conjugated systems. J Phys Chem A 104:4755-763 CrossRef
3. Boyd RW (1992) Nonlinear optics. Academic, San Diego
4. Zyss J (1994) Molecular nonlinear optics: materials, physics and DeVices. Academic, New York
5. Nalwa HS, Miyata S (1997) Nonlinear optics of organic molecules and polymers. CRC, Boca Raton
6. Torre G, Vázquez P, López FA, Torres T (2004) Role of structural factors in the nonlinear optical properties of phthalocyanines and related compounds. Chem Rev 104:3723 CrossRef
7. Leu WCW, Hartley CS (2013) A push–pull macrocycle with both linearly conjugated and cross-conjugated bridges. Org Lett 15:3762-765 CrossRef
8. Kaur P, Kaur M, Depotter G, Cleuvenbergen SV, Asselberghs I, Clays K, Singh K (2012) Thermally stable ferrocenyl “push–pull-chromophores with tailorable and switchable second-order non-linear optical response: synthesis and structure–property relationship. J Mater Chem 22:10597-0608 CrossRef
9. Lacroix PG, Malfant I, Real J, Rodriguez V (2013) From magnetic to nonlinear optical switches in spin-crossover complexes. Eur J Inorg Chem 2013:615-27
10. Zhang X, Li M, Shi Z, Cui Z (2011) Prepare organic/inorganic hybrid nonlinear optical material containing two-dimensional spindle-type chromophores. Mater Lett 65:1404-406 CrossRef
11. Oudar JL, Chemla DS (1977) Hyperpolarizabilities of the nitroanilines and their relations to the excited state dipole moment. J Chem Phys 66:2664-668 CrossRef
12. Moylan CR, Twieg RJ, Lee VY, Swanson SA, Betterton KM, Miller RD (1993) Nonlinear optical chromophores with large hyperpolarizabilities and enhanced thermal stabilities. J Am Chem Soc 115:12599-2600 CrossRef
13. Shenning APHJ, Kinbinger AFM, Biscari F, Cavallini M, Cooper HJ, Derrick PJ, Feast WJ, Lazzaroni R, Leclère P, McDonnell LA, Meijer EW, Meskers SC (2002) Supramolecular organization of α, α-disubstituted sexithiophenes. J Am Chem Soc 124:1269-275 CrossRef
14. Quintiliani M, Pérez-Moreno J, Asselberghs I, Vázquez P, Clays K, Torres T (2010) Synthesis and nonlinear optical properties of tetrahedral octupolar phthalocyanine-based systems. J Phys Chem B 114:6309-315 CrossRef
15. Poronik YM, Hugues V, Blanchard-Desce M, Gryko DT (2012) Octupolar merocyanine dyes: a new class of nonlinear optical chromophores. Chem Eur 18:9258-266 CrossRef
16. Zrig S, Koeckelberghs G, Verbiest T, Andrioletti B, Rose E, Persoons A, Asselberghs I, Clays K (2007) Λ-type regioregular oligothiophenes: synthesis and second-order NLO properties. J Org Chem 72:5855-858 CrossRef
17. Moylan CR, Ermer S, Lovejoy SM, McComb I, Leung DS, Wortmann R, Krdmer P, Twieg RJ (1996) Dicyanomethylene)pyran derivatives with C2v symmetry: an unusual class of nonlinear optical chromophores. J Am Chem Soc 118:12950-2955 CrossRef
18. Yang M, Champagne B (2003) Large off-diagonal contribution to the second-order optical nonlinearities of Λ-shaped molecule - 作者单位：Fang Ma (1)
Dongsheng Bai (1)
Hongliang Xu (2)
1. School of Chemistry and Materials Science, Huaibei Normal University, Huaibei, 235000, China
2. Institute of Functional Material Chemistry Faculty of Chemistry, Northeast Normal University, Changchun, 130024, China - ISSN：0948-5023
文摘
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---). 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. Graphical abstract 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.