Excited‐state intramolecular proton transfer driven by conical intersection in hydroxychromones,Journal of Computational Chemistry

当前位置： X-MOL 学术 › J. Comput. Chem. › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

Excited‐state intramolecular proton transfer driven by conical intersection in hydroxychromones
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2020-01-22 , DOI: 10.1002/jcc.26152
Neethu Anand ₁ , Sai Vamsi Krishna Isukapalli ₁ , Sivaranjana Reddy Vennapusa ₁

Affiliation

Nonradiative decay pathways associated with vibronically coupled S1(ππ*)–S2(nπ*) potential energy surfaces of 3‐ and 5‐hydroxychromones are investigated by employing the linear vibronic coupling approach. The presence of a conical intersection close to the Franck–Condon point is identified based on the critical examination of computed energetics and structural parameters of stationary points. We show that very minimal displacements of relevant atoms of intramolecular proton transfer geometry are adequate to drive the molecule toward the conical intersection nuclear configuration. The evolving wavepacket on S1(ππ*) bifurcates at the conical intersection: a part of the wavepacket moves to S2(nπ*) within a few femtoseconds while the other decays to S1 minimum. Our findings indicate the possibility of forming the proton transfer tautomer product via S2(nπ*), competing with the traditional pathway occurring on S1(ππ*).

中文翻译：

羟基色酮中锥形相交驱动的激发态分子内质子转移

通过采用线性振动耦合方法研究了与 3- 和 5-羟基色酮的振动耦合 S1(ππ*)–S2(nπ*) 势能面相关的非辐射衰减途径。靠近 Franck-Condon 点的锥形交叉点的存在是基于对计算能量学和驻点结构参数的严格检查来确定的。我们表明，分子内质子转移几何结构的相关原子的极小位移足以将分子推向锥形交叉核构型。S1(ππ*) 上的演化波包在圆锥交点处分叉：一部分波包在几飞秒内移动到 S2(nπ*)，而另一部分衰减到 S1 最小值。

更新日期：2020-01-22

点击分享查看原文

点击收藏

阅读更多本刊最新论文本刊介绍/投稿指南11