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首页> 外文会议> >The Effect of Electronic Structure on Molecular First Hyperpolarizabilities of Highly Conjugated (Polypyridyl)metal- (Porphinato)zinc(Ⅱ) Chromophores
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The Effect of Electronic Structure on Molecular First Hyperpolarizabilities of Highly Conjugated (Polypyridyl)metal- (Porphinato)zinc(Ⅱ) Chromophores

机译：电子结构对高共轭（多吡啶基）金属-（卟啉）锌（Ⅱ）发色团分子第一超极化性的影响

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摘要

Electronic structural modifications of previously reported highly conjugated (polypyridyl)metal-(porphinato)zinc(Ⅱ) NLO chromophores have been carried out. A primary focus of these modifications probes the role played by porphyrin macrocycle electronic structure in effecting large molecular hyperpolarizabilities. Porphyrin meso-aryl substituents were replaced with electron withdrawing perfluoroalkyl groups, effectively lowering the HOMO and LUMO energies of the porphyrin fragment orbitals by 0.35 eV. Extensive mixing of B, Q, and CT states of the component metal polypyridyl and porphyrinic building blocks coupled with head-to-tail transition dipole alignment of these low energy transitions give rise to substantial molecular hyperpolarizabilities. This work will be placed in the context of ongoing electrooptic experiments and efforts aimed at fabricating new materials from these supermolecular chromophoric species.
机译：对先前报道的高度共轭的（聚吡啶基）金属-（卟啉）锌（Ⅱ）NLO发色团进行了电子结构修饰。这些修饰的主要重点是探讨卟啉大环电子结构在影响大分子超极化性中的作用。卟啉的中芳基取代基被吸电子的全氟烷基取代，有效降低了卟啉片段轨道的HOMO和LUMO能量0.35 eV。组分金属聚吡啶基和卟啉结构单元的B，Q和CT状态的广泛混合，再加上这些低能跃迁的头尾相交偶极子排列，导致大量的分子超极化现象。这项工作将在正在进行的电光实验和旨在从这些超分子发色物种制备新材料的努力的背景下进行。

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