Photophysics of organic photostabilizers: ab initio electronic-structure and quantum-dynamics calculations

有机光稳定剂的光物理学：从头算电子结构和量子动力学计算

• 批准号: 32931736
• 负责人: Professor Dr. Wolfgang Domcke
• 金额: --
• 依托单位: Lehrstuhl für Theoretische Chemie
• 依托单位国家: 德国
• 项目类别: Research Grants
• 财政年份: 2006
• 资助国家: 德国
• 起止时间: 2005-12-31 至 2010-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/32931736?language=en
• 关键词: Photophysics; organic; photostabilizers; ab; initio

The aim of this project is the investigation of the dynamical processes which account for the functionality of organic photostabilizers, using the tools of computational chemistry. Ab initio electronic-structure theory will be employed to determine the essential features of the excited-state and ground-state potential-energy surfaces. A primary goal is the identification and characterization of conical intersections of the energy surfaces of the lowest exited singlet state (S1) and the electronic ground state (S0). These conical intersections serve as photochemical funnels for the ultrafast deactivation of the excited state. The dynamics of the S1¿S0 radiationless decay processes at the S1-S0 conical intersections will be investigated with time-dependent quantum wave-packet methods. The theoretical studies will be focused on three intramolecularly hydrogen-bonded aromatic systems for which an extensive set of experimental data is available: ohydroxybenzaldehyde, salicylic acid and 2-(2 -hydroxyphenyl)benzotriazole (TINUVIN). Summary of the interaction: The ab initio electronic-structure calculations will be performed in the group of A. L. Sobolewski in Warsaw. This includes the exploration of exited-state potential-energy surfaces, the determination of reaction paths and conical intersections, as well as the calculation of ab initio energy data on large grids in nuclear coordinate space. Multidimensional multi-sheeted analytic potential-energy functions will be constructed in the group of W. Domcke in Munich, using the ab initio-data provided by the Warsaw group. The time-dependent quantum reaction dynamics computations will be performed with the programs available in the Munich group. Much of the exchange of information will occur by email or file transfer. To broaden the education of the students and/or postdocs, these coworkers will visit the respective partner group once per year.

该项目的目的是利用计算化学工具研究有机光稳定剂功能的动力学过程，以确定激发态和基态的基本特征。状态势能表面的主要目标是识别和表征最低激发单重态（S1）和电子基态（S0）的能量表面的圆锥形交叉点，这些圆锥形交叉点充当光化学漏斗。 S1 激发态的超快失活。 S1-S0 锥形交叉点处的 S0 无辐射衰变过程将采用依赖时间的量子波包方法进行研究。理论研究将集中于三种分子内氢键芳香族系统，这些系统有大量的实验数据可供使用：邻羟基苯甲醛。 、水杨酸和 2-(2-羟基苯基)苯并三唑 (TINUVIN) 相互作用总结：从头算电子结构计算将。由华沙的 A. L. Sobolewski 小组进行，这包括探索退出态势能面、确定反应路径和圆锥交点，以及计算核坐标空间中大型网格的从头算能量数据。慕尼黑的 W. Domcke 小组将利用华沙小组提供的从头算数据构建多维多片解析势能函数。大部分信息交换将通过电子邮件或文件传输进行，以扩大学生和/或博士后的教育范围，这些同事将每年访问各自的合作伙伴小组一次。 。