Title: Density Functional Reactivity Theory: Its Recent Developments and Applications
Speaker: Dr. Shubin Liu (刘述斌)
Research Computing Center, University of North Carolina
Time: 2016 年 06 月 07 日（星期二） 10:00-11:30
Location: 化学西楼一楼多功能厅
Abstract: Density functional reactivity theory as the chemical application of density functional theory is a recent endeavor to appreciate and quantify molecular reactivity with simple density functionals. Examples of such density functionals recently investigated in the literature included Shannon entropy, Fisher information, and other quantities from information theory. This talk presents an overview about the theoretical framework of this relative new method. This includes the three principles from the information-theoretic perspective, such as the extreme physical information principle, minimum information gain principle, and information conservation principle. Three representations with the electron density, shape function, and atoms-in- olecules are also introduced. The relationship among these density functionals and their scaling properties within various scenarios are additionally outlined. Moreover, their applications in quantifying steric effect, electrophilicity, nucleophilicity, and regioselectivity are highlighted. Our recent results in a completely new understanding about the nature and origin ofortho/para and meta group directing phenomena in electrophilic aromatic substitution reactions are presented. A brief outlook of a few possible future development directions is discussed at the end.
