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首页> 外文期刊>RSC Advances >Electronically excited state of neutral/protonated, indole/5-hydroxyinodole-water clusters: a theoretical study
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Electronically excited state of neutral/protonated, indole/5-hydroxyinodole-water clusters: a theoretical study

机译：电子激发态中性/质子化，吲哚/ 5-羟基氨基罗基群 - 水簇：理论研究

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摘要

The second-order approximate coupled-cluster (RI-CC2) method was employed to investigate photoinduced hydrogen-bond weakening or strengthening in neutral and protonated indole-, 5-hydroxyindole-water clusters. In addition to the protonation effect on the electronic structure of 5-hydroxyindole, the intermolecular H-bond weakening or strengthening of selected systems in the S-1 excited state has been investigated. According to our calculated results, it has been predicted that the electronic excitation effect on the hydrogen-bond strength in protonated clusters is essentially more pronounced than neutral analogues. Also, a charge transfer character of the excited state over the chromophore moiety can be suggested for interpreting the excited state dynamics of H-bonds in protonated complexes. Moreover, it has been predicted that protonation is accompanied by a strong red-shift effect (similar to 1.10 eV) on the S-1-S-0 transition energy of 5-hydroxyindole.
机译：二阶近似偶联簇（RI-CC2）方法用于研究中性和质子吲哚 - ，5-羟基吲哚 - 水簇中的光突出的氢键弱化或强化。 除了对5-羟基吲哚的电子结构的质子化效果外，还研究了S-1激发态中所选体系的分子间H键减弱或强化。 根据我们的计算结果，已经预测，对质子化簇中的氢粘合强度的电子激发效应基本上比中性类似物更明显。 而且，可以提出用于解释质子化配合物中H键的激发状态动态的发色团部分上的激发态的电荷转移特征。 此外，已经预测，质子化伴随着5-羟基吲哚的S-1-S-0过渡能量的强烈的红移效果（类似于1.10eV）。

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