Design of chiral lanthanide complex using electronic and structural infomatics

2022 Fiscal Year Final Research Report

• Project/Area Number: 20K21201
• Research Category: Grant-in-Aid for Challenging Research (Exploratory)
• Allocation Type: Multi-year Fund
• Review Section: Medium-sized Section 34:Inorganic/coordination chemistry, analytical chemistry, and related fields
• Research Institution: Hokkaido University
• Principal Investigator: Hasegawa Yasuchika 北海道大学, 工学研究院, 教授 (80324797)
• Project Period (FY): 2020-07-30 – 2023-03-31
• Keywords: キラル / 希土類 / 配位空間 / 情報科学

Outline of Final Research Achievements

Circularly polarized luminescence is an important research target for future photonic devices such as next-generation 3D display. In this study, importance factor between electronic parameter (contribution of LMCT transition probability) and the related structural parameter (LMCT angle) for increase the dissymmetry factor of circularly polarized luminescence was discussed by synthetic experiments and quantum chemical statistics of chiral lanthanide complexes for the first time. This effective result is based on the first quantum chemical calculations of LMCT energy in chiral lanthanide complexes. These results reveals that it is important to active control the LMCT transition of chiral ligands in order to enhance the circularly polarized luminescence of chiral lanthanide complexes.

Free Research Field

錯体光化学

Academic Significance and Societal Importance of the Research Achievements

本研究によって高い円偏光発光効率を示すキラル希土類錯体の電子パラメータ（LMCT電子状態）とそれに関連する構造パラメータ（LMCT遷移の角度）の因子を初めて明らかにした。円偏光発光機能の増大にはキラル希土類錯体のLMCT遷移を積極的に制御することが重要であり、LMCT構造を制御するための配位子のπ共役構造を積極的に変化させる研究の可能性を切り拓いた。配位子のπ共役構造に関する情報をもとにした円偏光発光機能の情報科学による予測についても今後検討可能となると考えられる。