Computational design of homogeneous catalytic reactions and the molecular orbital analysis of their electronic structures

Abstract

Understanding the reaction mechanism of chemical reactions and exploring molecular structures using computational chemistry is one of the essential methods for designing new reactions and catalysts. As a computational chemist, I dedicated my doctoral course to reveal the mechanism of various chemical reactions and to logically derive valuable chemical insight exploiting the density function theory (DFT) based computational modeling. So, this thesis contains what I have accomplished during the doctorate as follows. i) Rational designing of the new catalysts in the dipolar cycloaddition reactions by computational modeling. ii) Rational designing of the new molecules for efficient OLED dopant iii) Understanding of the reaction mechanism of transition-metal containing complex iv) Understanding of the reaction mechanism of organic reactions v) Understanding of the regio- and chemoselectivity in the catalytic reactions