APPROACHES FOR OPTIMIZING THE 1ST ELECTRONIC HYPERPOLARIZABILITY OF CONJUGATED ORGANIC-MOLECULES
APPROACHES FOR OPTIMIZING THE 1ST ELECTRONIC HYPERPOLARIZABILITY OF CONJUGATED ORGANIC-MOLECULES
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DOI：
10.1126/science.252.5002.103
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发表时间：
1991-04-05
期刊：
影响因子：
56.9
通讯作者：
CHENG, LT
中科院分区：
文献类型：
--
作者：
MARDER, SR;BERATAN, DN;CHENG, LT
对第一个光学分子超极化率β进行了两态、四轨道、独立的电子分析，得到了如下预测：对于给定的共轭桥，(β)在给体和受体强度的组合处最大。提出了以桥态的能量操控为核心的分子设计策略，以优化β分子。强调了基于普通桥式结构的分子类的局限性，并描述了更有前景的候选者。给出了实验结果，证明了该方法的有效性。
A two-state, four-orbital, independent electron analysis of the first optical molecular hyperpolarizability, beta, leads to the prediction that (beta) maximizes at a combination of donor and acceptor strengths for a given conjugated bridge. Molecular design strategies that focus on the energetic manipulations of the bridge states are proposed for the optimization of beta. The limitations of molecular classes based on common bridge structures are highlighted and more promising candidates are described. Experimental results supporting the validity of this approach are presented.