열활성지연형광 유기분자의 광물리 성질과 초분자 복합체의 안정성에 대한 전산화학 연구

Abstract

Density functional theory (DFT) method is known to be a powerful method for calculating not only the energy at the exact ground state, but also the various factors that determine the properties of the molecule. In addition, the phenomenon involving the excited state, such as electronic transition can be dealt with using time-dependent density functional theory (TD-DFT) method. In this paper, we have studied on TADF, which have recently in limelight as the luminescent principle of next-generation light-emitting diodes (OLEDs) using DFT and TD-DFT methods. In particular, on the second main topic, studies on supramolecular systems have been successful in explaining the experimental results by using the DFT method strategically. The following text gives you more insight into the useful and varied uses of computational chemistry.