Effect of Nonplanarity on Excited-State Proton Transfer and Internal Conversion in Salicylideneaniline,The Journal of Physical Chemistry A

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Effect of Nonplanarity on Excited-State Proton Transfer and Internal Conversion in Salicylideneaniline
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2018-05-31 00:00:00 , DOI: 10.1021/acs.jpca.8b02426
Shiela Pijeau ₁ , Donneille Foster ₁ , Edward G. Hohenstein _{1,

2}

Affiliation

Salicylideneaniline (SA) is a prototype for excited-state intramolecular proton transfer (ESIPT) reactions in nonplanar molecules. It is generally understood that the dominant photochemical pathway in this molecule is ESIPT followed by nonradiative decay due to twisting about its phenolic bond. However, the presence of a secondary internal conversion pathway resulting from frustrated proton transfer remains a matter of contention. We perform a detailed nonadiabatic dynamics simulation of SA and definitively identify the existence of both reaction pathways, thereby showing the presence of a secondary photochemical pathway and providing insight into the nature of ESIPT dynamics in molecules with nonplanar ground-state geometries.

中文翻译：

非平面度对水杨基苯胺中激发态质子转移和内部转化的影响

水杨基苯胺（SA）是非平面分子中激发态分子内质子转移（ESIPT）反应的原型。通常应理解，该分子中主要的光化学途径是ESIPT，随后由于其酚键的扭曲而发生非辐射衰变。但是，由于质子转移受阻而导致的次级内部转化途径的存在仍然是一个争论的问题。我们对SA进行了详细的非绝热动力学模拟，并最终确定了两种反应途径的存在，从而显示了次级光化学途径的存在，并提供了对具有非平面基态几何形状的分子中ESIPT动力学性质的深刻见解。

更新日期：2018-05-31

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