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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Theoretical Investigation of Excited-State Intramolecular Proton Transfer and Photoisomerization of 2-(Iminomethyl)phenol
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Theoretical Investigation of Excited-State Intramolecular Proton Transfer and Photoisomerization of 2-(Iminomethyl)phenol

机译：兴奋状态分子内质子转移和2-（Iminomethylylylylyl）酚的光学化的理论研究

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摘要

Time-dependent density functional theory and high-level ab initio calculations were performed to investigate the excited-state intramolecular proton transfer (ESIPT) and subsequent isomerization of 2-(iminomethyl)phenol (IMP). According to the results of the correlated theoretical methods, ESIPT is a barrierless process; subsequently, the isomerization (rotation of the torsion angle) of IMP also readily occurs. Fictitious intermediates are found due to an insufficient theoretical level. The molecular structure of the conical intersection (CI) during the isomerization process is optimized, and its branching plane is characterized. Both the gradient difference vector and the derivative coupling vector are significantly correlated to the C=O and H2N-C antiparallel stretching coordinates, and the dynamic electron correlation effect is crucial to optimize the molecular structure of the real CI of IMP. The relaxation pathway from the CI in the S-0 state was examined; the dominant pathway proceeds to the trans-keto form of IMP. However, if the C=O and H2N-C antiparallel stretching mode is sufficiently populated, then the reaction proceeds to the cis-keto form of IMP and can eventually recover to the cis-enol form.
机译：进行时间依赖性密度官能理论和高级AB初始计算以研究兴奋状态分子内质子转移（ESIPT）和随后的2-（Iminomethyl）苯酚（Imp）的后续异构化。根据相关理论方法的结果，eSipt是一个障碍过程;随后，IMP的异构化（扭转角的旋转）也容易发生。由于理论水平不足，发现虚拟中间体。优化了异构化过程中的锥形交叉点（CI）的分子结构，其分支平面表征。梯度差向量和衍生物偶联载体都与C = O和H2N-C反平行拉伸坐标显着相关，动态电子相关效果是至关优化Imp的实际CI的分子结构至关重要。检查S-0状态中的CI的松弛路径;主导途径进入IMP的Trans-keto形式。但是，如果C = O和H2N-C反平行拉伸模式充分填充，则反应进入CIS-keto形式的IMP，最终可以恢复到CIS-enol形式。

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