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首页> 外文期刊>RSC Advances >A theoretical exploration of the nonradiative deactivation of hydrogen-bond complexes: isoindole-pyridine and quinoline-pyrrole
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A theoretical exploration of the nonradiative deactivation of hydrogen-bond complexes: isoindole-pyridine and quinoline-pyrrole

机译：氢粘合络合物非抗激活的理论探索：异吲哚 - 吡啶和喹啉吡咯

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摘要

The second order approximate Moller-Plesset (MP2) and coupled cluster (CC2) methods have been employed to investigate the geometry, electronic transition energies and photophysics of the isoindolepyridine and quinoline-pyrrole complexes. The most stable geometry of both isoindole-pyridine and quinoline-pyrrole complexes has been predicted to be a perpendicular structure. It has also been found that the first electronic transition in both complexes is responsible for UV absorption owing to its (1)pi pi* nature, while a charge transfer (1)pi pi* state governs the nonradiative relaxation processes of both complexes. In this regard, excited state intermolecular hydrogen/proton transfer (ESHT/PT) via the charge transfer electronic states plays the most prominent role in non-radiative deactivation. In the HT/PT reaction coordinate, the minimum potential energy profile of the lowest CT-(1)pi pi* state predissociates the local (1)pi pi* state, connecting the latter to a curve crossing with the S-0 state. At the region of this curve crossing, the S-0 and CT state become degenerate, enabling the (1)pi pi* state to proceed as the predissociative state and finally direct the excited system to the ground state.
机译：已经采用了二阶近似莫雷麦 - Plesset（MP2）和耦合簇（CC2）方法来研究异吲哚吡啶和喹啉吡咯配合物的几何形状，电子转变能和光学药物。已经预测了异吲哚-吡啶和喹啉 - 吡咯配合物的最稳定的几何形状是垂直结构。还发现，由于其（1）PI PI *性质，两种复合物中的第一电子转换负责UV吸收，而电荷转移（1）PI PI *状态控制两种复合物的非相互作用弛豫过程。在这方面，经由电荷转移电子状态的激发状态分子间氢/质子转移（ESHT / PT）在非辐射失活中起最突出的作用。在HT / PT反应坐标中，最低CT-（1）PI PI *状态的最小势能分布预处理局部（1）PI PI *状态，将后者连接到与S-0状态交叉的曲线。在该曲线交叉的区域，S-0和CT状态变得退化，使得（1）PI PI *状态作为预先变化状态，最终将激励系统引导到地状态。

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  • 来源
    《RSC Advances》 |2015年第118期|共10页
  • 作者

    Omidyan Reza; Salehi Mohammad; Azimi Gholamhassan;

  • 作者单位

    Univ Isfahan Dept Chem Esfahan 8174673441 Iran;

    Univ Isfahan Dept Chem Esfahan 8174673441 Iran;

    Univ Isfahan Dept Chem Esfahan 8174673441 Iran;

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  • 正文语种 eng
  • 中图分类 化学;
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