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首页> 外文期刊>The Journal of Chemical Physics >POLING BEHAVIOR OF OPTICAL ABSORPTION SPECTRA IN CARBAZOLES WITH ONE- AND TWO-DIMENSIONAL CHARGE-TRANSFER CHARACTER
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POLING BEHAVIOR OF OPTICAL ABSORPTION SPECTRA IN CARBAZOLES WITH ONE- AND TWO-DIMENSIONAL CHARGE-TRANSFER CHARACTER

机译：具有一维和二维电荷转移特征的咔唑中光吸收谱的极化行为

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摘要

Spectral change in optical absorption due to molecular alignment induced by electric poling has been studied experimentally and theoretically, in one- and two-dimensional charge-transfer carbazole molecules. After poling, an increase in absorbance at lambda(max) was observed in 3,6-dinitrocarbazoles which present a two-dimensional charge-transfer character, while the absorbance at lambda(max) decreased in 3-monosubstituted carbazoles which possess a one-dimensional charge-transfer character. From molecular-orbital calculations and evaluations of the molecular polarizability spectra for random and uniaxial orientations of the molecules, an explanation is provided for the poling behavior in terms of the vector directions of the transition and ground-state dipole moments of the molecules. Theoretical investigation of various conformers has been made, resulting in the suggestion that the poling behavior of absorption spectra should be strongly affected by the conformation of the acceptor groups in the case of disubstituted. carbazoles. (C) 1996 American Institute of Physics. [References: 23]
机译：在一维和二维电荷转移咔唑分子中，已通过实验和理论研究了由于电极化引起的分子排列而引起的光吸收光谱变化。极化后，观察到具有二维电荷转移特性的3,6-二硝基咔唑在λ（max）处的吸光度增加，而在具有1个电荷的3-单取代咔唑中在λ（max）处的吸光度降低。尺寸电荷转移特性。从分子轨道的计算和分子极化率谱的分子随机和单轴取向评估，就分子跃迁和基态偶极矩的矢量方向提供了极化行为的解释。已经对各种构象异构体进行了理论研究，结果表明在双取代的情况下，吸收光谱的极化行为应受受体基团的构象强烈影响。咔唑。 （C）1996年美国物理研究所。 [参考：23]

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