Understanding the electronic structure of molecules through computational study and using the electrode as a functional group with applying voltage

Abstract

Understanding the electronic structure of molecules using computational method is important to rationalize the reaction mechanism and design new reactions or catalysts. I dedicated my doctoral course to seek the valuable chemical insight from various experimental results through the density functional theory (DFT) based computational modeling. In addition, demands for controlling the electronic property of molecules led to suggest a new strategy of replacing the functional group to the electrode with applying voltage. Therefore, this thesis contains what I have accomplished during the doctorate as follows. i) Demonstrating detailed reaction mechanism and a critical role of redox-active ligand in the methane olefination by computational modeling. ii) Understanding the reaction mechanism of Ni-catalyzed C(sp3)–H functionalization. iii) Proof-of-principle study for using the electrode as a functional group to tune the electronic property of molecules. iv) Fundamental studies and applications for employing the electrode as a functional group.