Theoretical Study on the Structures, Properties and Reactions of Supramolecules including Asymmetric Coordination

2021 Fiscal Year Final Research Report

• Project Area: Coordination Asymmetry: Design of Asymmetric Coordination Sphere and Anisotropic Assembly for the Creation of Functional Molecules
• Project/Area Number: 16H06511
• Research Category: Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
• Allocation Type: Single-year Grants
• Review Section: Science and Engineering
• Research Institution: Okazaki Research Facilities, National Institutes of Natural Sciences
• Principal Investigator: Ehara Masahiro 大学共同利用機関法人自然科学研究機構(岡崎共通研究施設), 計算科学研究センター, 教授 (80260149)
• Project Period (FY): 2016-06-30 – 2021-03-31
• Keywords: キラル基礎理論 / 量子逆設計理論 / キラル光物性 / 多孔性分子結晶 / 凝集誘起発光 / 金属ナノ粒子 / 円偏光発光 / 円二色性

Outline of Final Research Achievements

In this research project, we developed basic chiral theories describing asymmetry in complex systems and conducted basic researches on "coordination asymmetry" based on theoretical and computational chemistry. Specifically, research was conducted on the following several research topics; (1) Development of basic theories of chirality for complex systems and theoretical design of amplification of chiroptical properties, (2) Reaction mechanism of specific catalytic reactions in metal-macrocyclic framework, (3) Heat-resistant properties of phosphorescence and aggregation-induced luminescence of platinum complexes, (4) Structures, electronic structures, and chiroptical properties of silver nanoclusters. These studies were promoted mainly in collaboration with experimental researchers and aimed at conducting theoretical analysis and molecular design of various chemical events related to molecular asymmetry.

Free Research Field

理論化学

Academic Significance and Societal Importance of the Research Achievements

近年，分子系や分子集合系の非対称性に基づく科学は幅広い研究分野で進展しており，光物性，触媒反応，分子認識など様々な機能に関する研究が進められている。その中でもキラル光物性や不斉触媒反応は，社会的関心も高く，研究の発展が期待されており，本新学術領域「配位アシンメトリー」はその重要課題に取り組む研究領域であった。本研究課題では，独自の理論を基盤として，複雑・複合系に適用できる電子状態理論を進展させ，様々な超分子系のキラル光物性や触媒反応を研究した。本研究課題の成果は，複雑系のキラル光物性や不斉触媒反応に関する発展的研究に影響を与え，光デバイス開発や医薬品開発の分野に応用されることが期待できる。