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首页> 外文期刊>Physical chemistry chemical physics: PCCP >What accounts for the color purity of tetradentate Pt complexes? A computational analysis
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What accounts for the color purity of tetradentate Pt complexes? A computational analysis

机译：什么帐户占Tetradate Pt复合物的颜色纯度？ 计算分析

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摘要

In order to improve the texture of human visual perception and broaden the range of certain optical applications, many phosphorescent complexes exhibiting narrow emission spectra have been prepared through reasonable molecular design. For example, by adding a particular group such as tert-butyl (tbu) to a suitable position of PtON1 and PtON7, the peak width of a relevant vibronic band caused by the specific vibrational normal modes could be dramatically restrained in the emission spectra at room temperature. For the purpose of finding an effective approach to replace the trial-and-error manner, the microscopic mechanism of such high color purity was elucidated by computational investigation. In this study, we aim to identify the reason that causes sharp emission associated with the relevant vibrational normal modes. Here, these modes can be labeled to the emission peak by the vibrationally resolved emission spectra. Based on the displacement vectors of relevant normal modes and the vibrationally resolved spectra, the most possible reason for the higher color purity is that tbu in a specific location can restrain the structural deformation between the first triplet excited state (T-1) and the ground state (S-0). That is to say, the relevant Huang-Rhys factor (S-k) of specific vibrational modes would be decreased. For these compounds, the total bandwidth and the height of the intermediate and high-frequency regions which are in direct proportion to S-k would be decreased to obtain the higher color purity by tbu in a particular position. What is more, the best position for tbu in order to suppress the structural deformation was also considered. In the meantime, radiative (k(r)) and nonradiative (k(nr)) decay rates of T-1 were investigated to seek the effective phosphorescent complexes.
机译：为了改善人类视觉感知的质地并拓宽某些光学应用的范围，通过合理的分子设计制备了许多表现出窄发射光谱的磷光络合物。例如，通过将诸如叔丁基（TBU）的特定组添加到Pton1和Pton7的合适位置，由特定的振动正常模式引起的相关振动带的峰宽可以在空间的发射光谱中被显着抑制排放光谱温度。为了找到有效的方法来取代试验和错误方式，通过计算调查阐明了这种高色纯度的显微镜机理。在这项研究中，我们的目标是确定导致与相关振动正常模式相关的急剧发射的原因。这里，可以通过振动分辨的发射光谱将这些模式标记为发射峰。基于相关正常模式的位移向量和振动分辨的光谱，最高色纯度的最可能原因是特定位置中的TBU可以抑制第一三联兴奋状态（T-1）和地面之间的结构变形州（S-0）。也就是说，将减少特定振动模式的相关黄rhys因子（S-K）。对于这些化合物，将降低与S-k直接成比例的中间和高频区域的总带宽和高度，以通过特定位置获得TBU的较高色纯度。还考虑了TBU以抑制结构变形的最佳位置。同时，研究了T-1的辐射（k（r））和非辐射（k（nr））衰减速率，以寻求有效的磷光复合物。

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    Cai Wanlin; Zhang Huize; Yan Xi; Zhao Anchong; He Rongxing; Li Ming; Meng Qingxi; Shen Wei;

  • 作者单位

    Southwest Univ Sch Chem &

    Chem Engn Minist Educ Key Lab Luminescence &

    Real Time Analyt Chem Chongqing 400715 Peoples R China;

    Southwest Univ Sch Chem &

    Chem Engn Minist Educ Key Lab Luminescence &

    Real Time Analyt Chem Chongqing 400715 Peoples R China;

    Southwest Univ Sch Chem &

    Chem Engn Minist Educ Key Lab Luminescence &

    Real Time Analyt Chem Chongqing 400715 Peoples R China;

    Southwest Univ Sch Chem &

    Chem Engn Minist Educ Key Lab Luminescence &

    Real Time Analyt Chem Chongqing 400715 Peoples R China;

    Southwest Univ Sch Chem &

    Chem Engn Minist Educ Key Lab Luminescence &

    Real Time Analyt Chem Chongqing 400715 Peoples R China;

    Southwest Univ Sch Chem &

    Chem Engn Minist Educ Key Lab Luminescence &

    Real Time Analyt Chem Chongqing 400715 Peoples R China;

    Shandong Agr Univ Coll Chem &

    Mat Sci Tai An 271018 Shandong Peoples R China;

    Southwest Univ Sch Chem &

    Chem Engn Minist Educ Key Lab Luminescence &

    Real Time Analyt Chem Chongqing 400715 Peoples R China;

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  • 中图分类 物理学;化学;
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