大环分子体系的激发态氢键动力学实验和理论研究

项目名称： 大环分子体系的激发态氢键动力学实验和理论研究

项目编号： No.21273234

项目类型： 面上项目

立项/批准年度： 2013

项目学科： 数理科学和化学

项目作者： 韩克利

作者单位： 中国科学院大连化学物理研究所

项目金额： 82万元

中文摘要： 大环分子体系的激发态氢键动力学研究，对于揭示大环分子的分子结构和分子性能以及它们之间的关系，深入探究大环分子体系中的重要反应过程的本质，有着重要的、实际的研究意义。本项目结合飞秒激光实验技术、时间分辨的光谱实验技术，激发态量子化学理论计算和动力学模拟方法，研究一系列在光物理和光化学领域中有着重要地位的大环分子体系的激发态氢键动力学，从而揭示激发态氢键在大环分子体系基本结构单元间的电子转移、能量转移、化学转换等过程中所起到的作用和影响。此外，项目还将发展适用于研究激发态多重氢键及它们之间的协同规律的动力学理论方法，并在理论结果的指导下进一步开展相关的实验研究，将理论和实验紧密配合并互相验证。

中文关键词： 激发态；氢键动力学；荧光探针；大环分子；

英文摘要： Investigation on excited-state hydrogen-bonding dynamics of macrocyclic molecules has great and practical significance in revealing the structures and functions of macrocyclic molecules and the relationship between them as well as in disclosing the essence of the important reactive processes in the macrocyclic molecular systems. This project aimed to carry out a combined study of excited-state hydrogen-bonding dynamics for macrocyclic molecules that have important implications and potentail applications to the fields of photophysics and photochemistry, by using femtolaser techniques, time-resolved spectroscopy techniques, excited state quantum chemistry calculations and dynamical simulations, in order to reveal the influential role of the excited-state hydrogen-bonding in the key processes occurred in macrocyclic molecules, such as electron transfer, energy transfer and chemical changes, etc. The project is also to develop theoretical dynamics methods suitable for studying multiple hydrogen-bondings and their synergistic actions. With the guide of the theoretical predictions, the project will further design and carry out the related experimental investigation to confirm each other.

英文关键词： Excited State；Hydrogen-bonding dynamic；Fluorescent probes；Macrocyclic molecules；