共查询到18条相似文献,搜索用时 167 毫秒
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螺旋共轭分子2,2‘—螺二茚—1,1’,3,3‘—四酮及其衍生物的二阶非线性光学性质与分子结构关系的研究 总被引:2,自引:0,他引:2
采用AM1和ZINDO系列方法研究了螺旋共轭分子2,2‘-螺二茚-1,1‘,3,3‘-四酮及其含氮衍生物的几何构型和各分子的稳定构型,并以稳定构型为基础,计算了这些分子的电子光谱、二阶非线性光学系数βμ,β0为电荷转移,考察了取代堪变化对βμ的影响。计算结果表明,所设计分子兼具较大的二阶非线性光学系数和较高的透过率,有希望成为一类新型的二阶非线性光学材料。 相似文献
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螺旋共轭分子2,2′-螺二茚-1,1′, 3,3′-四酮及其衍生物的二阶非线性光学性质与分子结构关系的研究 总被引:2,自引:0,他引:2
采用AM1和ZINDO系列方法研究了螺旋共轭分子2,2′-螺二茚-1,1′, 3,3′-四酮及其含氮衍生物的几何构型和各分子的稳定构型, 并以稳定构型为基础, 计算了这些分子的电子光谱、二阶非线性光学系数βμ, β0及电荷转移, 考察了取代基变化对βμ的影响. 计算结果表明, 所设计分子兼具较大的二阶非线性光学系数和较高的透过率, 有希望成为一类新型的二阶非线性光学材料. 相似文献
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取代基间电荷转移对分子二阶非线性极化系数的影响 总被引:2,自引:9,他引:2
计算了苯胺、硝基苯、邻硝基苯胺、间硝基苯胺、对硝基苯胺及2,4-二硝基苯胺的二阶非线性光学系数β_2,讨论了取代基间电荷转移对分子二阶非线性光学系数的影响。得知β′=β_(add)+β_(ct)不是很好的计算公式,但考虑取代基间的电荷转移对β的贡献仍有其价值。 相似文献
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本文采用引入外场微扰的CNDO/S-CI方法,计算了一系列取代共轭多烯分子的二阶非线性光学系数β_(vec),探讨了取代基及共轭链长与分子微观非线性光学效应的关系和规律.结果表明:吸电子或供电子基团的引入,有利于增强分子的微观非线性光学效应,但该效应随取代基数目增多有减缓的趋势,“饱和”取代时由于“饱和效应”而使β_(vec)值降低;取代基间的距离增大,分子的β_(vec)值提高,端基取代时β_(vec)值最大;取代共轭多烯的lnβ_(vec)与分子中所含双键数n之间具有线性关系.本文还对上述结论给出了理论解释. 相似文献
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The second-order nonlinear optical (NLO) properties of a series of benzothiazole derivatives were studied by use of the ZINDO-SOS method.These chromophores are formed by a donor- π- bridge-acceptor system,based on a nitro group connected with benzothiazole as the acceptor and a hydroxyl-functional amino group as the donor.For the purpose of comparison,we also designed molecules in which nitrobenzene is an acceptor,The calculation results indicate that benzothiazole derivatives exhibit larger second-odrder polarizabilities than nitrobenzene derivatives.In order to clarify the origin of the NLO response of these chromophores,their electron properties were investigated as well.The benzothiazole derivatives are good candidates for application in electro-optical device due to their high optical nonlinearities,good thermal and photonic stability. 相似文献
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On the basis of ZINDO methods, according to the sum-overstates (SOS) expression, the program for the calculation of the second-order nonlinear optical susceptibilities βijk and βμ of molecules was devised, and the structures and nonlinear optical properties of unsymmetric bis (phenylethynyl) benzene series derivatives were studied. The influence of the molecular conjugated chain lengths, the donor and the acceptor on βμ was examined. 相似文献
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The design and the synthesis of two conjugated donor-acceptor imidazole derivatives(1,2) were carried out for second-order nonlinear optics.The thermal properties.The transparency and second-order nonlinear optical properties of the molecules were investigated.The experimental results indicate that a good nonlinearity-transparency-thermal stability trade-off is achieved for them. 相似文献
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A Multifunctional 3D Chiral Porous Ferroelectric Metal–Organic Framework for Sensing Small Organic Molecules and Dye Uptake 下载免费PDF全文
Li‐Hui Cao Dr. Yong‐Li Wei Can Ji Ming‐Li Ma Prof. Shuang‐Quan Zang Prof. Thomas C. W. Mak 《化学:亚洲杂志》2014,9(11):3094-3098
A flexible aromatic multicarboxylate ligand and CdII ions assemble into a chiral multihelical porous metal–organic framework with second‐order nonlinear optical and ferroelectric properties. The obtained guest‐free form highly selectively senses small organic molecules and adsorbs large dye molecules. 相似文献
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Véronique Guerchais Lucie Ordronneau Hubert Le Bozec 《Coordination chemistry reviews》2010,254(21-22):2533-2545
Organic photochromic molecules are important for the design of photoresponsive functional materials, as switches and memories. Over the past 10 years, research efforts have been directed towards the incorporation of photoresponsive molecules into metal systems, in order either to modulate the photochromic properties, or to photoregulate the redox, optical and magnetic properties of the organometallic moieties. This review article focuses on some of the recent work reported within the last few years in the area of organometallic and coordination complexes containing photochromic ligands for the photoregulation of optical and nonlinear optical properties. The first part is related to photochromic 1,2-diarylethene (DAE)-containing metal complexes, examples of mono- and multi-DAE metal-based will be discussed. The second part deals with metal complexes incorporating spiropyran and spirooxazine derivatives. 相似文献
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A new series of thiophene‐ and furan‐containing chromophores with a chiral prolinol donor and a sulfone acceptor has been synthesized. The UV‐vis absorptions, second‐order nonlinear optical properties, and X‐ray crystal structures are described. 相似文献