Theoretical Design of Functional Molecules Based on Quantum Chemical Calculations:

Design of Phosphorescence Wavelength of Iridium Complex

Abstract

A quantum chemical calculation is considered to become a powerful tool for a design of functional molecules in the near future. In this paper, we explain how to obtain a design guideline and how to construct molecules form the quantum chemical calculations with a case-study of a design of phosphorescence wavelength of iridium complex.