Theoretical Study on Reactions of Triplet Excited State Thioxanthone with Indole

International Journal of Molecular Sciences

Liang Shen¹ 

[1] Shandong Provincial Research Center for Bioinformatic Engineering and Technique, Center for Advanced Study, Shandong University of Technology, Zibo 255049, China; E-Mail

关键词: thioxanthone;    indole;    triplet excited state;    deactivation;    quantum chemical calculation;   

DOI  :  10.3390/ijms10104284

来源: mdpi

【 摘 要 】

In the present work, a theoretical study on the deactivation of triplet excited (T₁) state thioxanthone (TX) by indole (INH) was performed, based on density functional theory calculations. Three feasible pathways, namely direct electron transfer from INH to T₁ state TX, electron transfer followed by proton transfer from INH^.+ to TX^.−, and H-atom transfer from nitrogen of INH to keto oxygen of T₁ state TX, were proposed theoretically to be involved in T₁ state TX deactivation by INH.

【 授权许可】

CC BY   
© 2009 by the authors; licensee Molecular Diversity Preservation International, Basel, Switzerland.