Molecular Principles of the Excited-State Intramolecular Thiol Proton Transfers in 3-thiolflavone Derivatives,Chemistry - An Asian Journal

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Molecular Principles of the Excited-State Intramolecular Thiol Proton Transfers in 3-thiolflavone Derivatives
Chemistry - An Asian Journal ( IF 3.5 ) Pub Date : 2023-05-12 , DOI: 10.1002/asia.202300314
Pingping Sun _{1,

2} , Devesh R Kripalani ₃ , Weijie Chi _{1,

2}

Affiliation

The excited-state intramolecular thiol proton transfers of 3-thiolflavone derivatives were investigated with computational chemistry. We showed that the electron-withdrawing group improves the stability of the tautomer, and the electron-donating group reduces the energy barriers of EISPT in 3-thiolflavone derivatives. Moreover, the electron-donating group increased the proportion of the ππ* transition configuration, thus, the keto tautomer had bright emission.

中文翻译：

3-硫黄酮衍生物中激发态分子内硫醇质子转移的分子原理

用计算化学研究了 3-硫黄酮衍生物的激发态分子内硫醇质子转移。我们发现，吸电子基团提高了互变异构体的稳定性，而给电子基团降低了 3-硫黄酮衍生物中 EISPT 的能垒。此外，给电子基团增加了ππ*过渡构型的比例，因此酮互变异构体具有明亮的发射。

更新日期：2023-05-12

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