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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Impact of sulfur vs oxygen on the low-lying excited states of trans-p-coumaric acid and trans-p-coumaric thio acid
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Impact of sulfur vs oxygen on the low-lying excited states of trans-p-coumaric acid and trans-p-coumaric thio acid

机译：硫与氧对反式对香豆酸和反式对香豆酸低激发态的影响

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摘要

The low-lying excited singlet states of trans-p-coumaric acid (CA) and trans-p-coumaric thio acid (CTA) are investigated in view of characterizing the chromophore of the photoactive yellow protein (PYP), with particular regard to the impact of sulfur on the chromophore's electronic structure. The comparative ab initio study, performed with the highly accurate EOM-CCSD method, shows that the electronic state ordering upon vertical excitation and following in-plane geometry relaxation indeed depends in a very sensitive fashion on the presence of either sulfur or oxygen. The study identifies three relevant excited singlet states, two of which are of pi-pi* type while the third state is of n-pi* character. The study highlights the role of the latter n-pi* state which is shown to be the lowest-lying excited state of CTA at all in-plane geometries under consideration, whereas this is not the case for CA.
机译：考虑到表征光敏黄色蛋白（PYP）的发色团，特别是针对硫对生色团电子结构的影响。用高度精确的EOM-CCSD方法进行的从头算起的比较研究表明，垂直激励和跟随平面内几何弛豫的电子状态排序确实非常敏感地取决于硫或氧的存在。该研究确定了三个相关的激发单重态，其中两个是pi-pi *型，而第三个状态是n-pi *型。该研究强调了后者的n-pi *状态的作用，该状态在所考虑的所有平面内几何形状中均显示为CTA的最低激发态，而CA并非如此。

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