Theoretical studies on the stability and dynamics of transition metal complexes and clusters in the solution phase

2022 Fiscal Year Final Research Report

• Project/Area Number: 17H03009
• Research Category: Grant-in-Aid for Scientific Research (B)
• Allocation Type: Single-year Grants
• Section: 一般
• Research Field: Physical chemistry
• Research Institution: Kyoto University
• Principal Investigator: SATO Hirofumi 京都大学, 工学研究科, 教授 (70290905)
• Co-Investigator(Kenkyū-buntansha): 井内 哲 名古屋大学, 情報学研究科, 助教 (50535060)
• Project Period (FY): 2017-04-01 – 2022-03-31
• Keywords: 量子化学 / 遷移金属錯体 / 液体の統計力学 / モデルハミルトニアン

Outline of Final Research Achievements

Based on the quantum chemistry, statistical mechanics, and integrated theory we have developed so far, we created new methods to investigate the electronic structure, stability, and dynamics in solutions for a wide range of polyatomic molecular systems, including the coordination self-assembly and clusters. The achievements are classified into three categories: (1) physicochemically clear descriptions of the electronic structure of molecules based on quantum chemical methods, (2) a statistical mechanics theory that deals analytically and algebraically with the stability and dynamics in solvation systems, and (3) theoretical approaches that integrate the above. New theories were developed, such as electronic structure theory based on the two-electron function and liquid theory based on classical density-functional theory. Our theoretical approaches have successfully clarified the molecular picture in various systems.

Free Research Field

理論的アプローチに基づく物理化学

Academic Significance and Societal Importance of the Research Achievements

現実の化学現象は非常に複雑である。数値的複雑さを可能な限り回避しながら、化学的直観を担保し、物理化学的に見通しの良い視座の確立は重要な意味を持つ。分子に立脚した理論体系の構築は化学と物理学の狭間にあり、双方からの注目を受けているにもかかわらず未だにその理解が十全に進んでいるとは言い難い。本課題で開発した分子の電子状態や溶媒和を記述する理論は、より系統的な理解体系の確立を目指しながら現実の化学現象の本質を究めようとするものである。また分子の構造や動態の表現法についても従前とは異なる観点から検討を行なった。一連の取り組みは今後の分子理論の基盤に関わり、その学術的な意義や影響は大きい。