Shandong Provincial Research Center for Bioinformatic Engineering and Technique, Center for Advanced Study, Shandong University of Technology, Zibo 255049, China.
Int J Mol Sci. 2009 Nov 20;10(10):4284-4289. doi: 10.3390/ijms10104284.
In the present work, a theoretical study on the deactivation of triplet excited (T(1)) state thioxanthone (TX) by indole (INH) was performed, based on density functional theory calculations. Three feasible pathways, namely direct electron transfer from INH to T(1) state TX, electron transfer followed by proton transfer from INH(.+) to TX(.-), and H-atom transfer from nitrogen of INH to keto oxygen of T(1) state TX, were proposed theoretically to be involved in T(1) state TX deactivation by INH.
在本工作中，基于密度泛函理论计算，对吲哚（INH）猝灭三重态激发态（T(1)）硫杂蒽酮（TX）的失活进行了理论研究。理论上提出了三种可能的途径，即 INH 向 T(1)态 TX 的直接电子转移、INH(+)向 TX(.-)的电子转移后质子转移和 INH 中的氮向 T(1)态 TX 的酮氧的 H 原子转移，这些途径可能参与了 INH 对 T(1)态 TX 的猝灭。
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