| 报告题目 | Density Functional Reactivity Theory: A New Framework for Molecular Structure and Chemical Reactivity |
| 报告人 | Prof. LIU Shubin |
| 报告人单位 | The University of North Carolina at Chapel Hill |
| 报告时间 | 2016-06-06 |
| 报告地点 | 合肥微尺度物质科学国家实验室九楼会议室（9004） |
| 主办单位 | 合肥微尺度物质科学国家实验室 |
| 报告介绍 | Abstract：
In this talk, we first highlight issues with orbital related theory in predicting molecular reactivity. Conceptual density functional theory is then introduced next, whose strength and weakness are both showcased. The main purpose of this talk is to introduce to the audience a new recent effort to appreciate and entertain molecular reactivity using simple density functionals, which is called the density functional reactivity theory. Examples are followed, including quantifying the steric effect using simple kinetic energy functionals, providing a unified approach to predict electrophilicity, nucleophilicity and regioselectivity, and proposing a completely new understanding about the nature and origin of ortho/para/meta group directing phenomenon for electrophilic aromatic substitution reactions. Future directions of possible developments of this theory are briefly discussed at the end. |
