遷移金属錯体の励起状態ダイナミクスに関するシミュレーションの深化

过渡金属配合物激发态动力学的深化模拟

• 批准号: 22K05021
• 负责人: 井内 哲
• 金额: $ 2.16万
• 依托单位: Nagoya University
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Scientific Research (C)
• 财政年份: 2022
• 资助国家: 日本
• 起止时间: 2022-04-01 至 2026-03-31
• 项目状态: 未结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-22K05021/
• 关键词: 遷移金属錯体; 量子化学; 励起状態; 励起状態ダイナミクス; 分子シミュレーション

研究代表者は、鉄(Ⅱ)のプロトタイプ錯体の励起状態を高速計算できるモデルハミルトニアンの方法を開発してきた。本研究課題では、新たにクロム(Ⅲ)錯体を対象としてとりあげることでこの方法の適用範囲を広げ、種々の遷移金属錯体における光励起後の緩和過程を解明するための分子シミュレーションに適用できる方法に発展させることを目指している。初年度である令和4年度は、acac(アセチルアセトナト)を配位子とするクロム(Ⅲ)錯体に対してモデルハミルトニアンを構築する準備を行った。具体的にはCr(acac)3ならびにacacの誘導体を配位子とする錯体の４重項と２重項の励起状態の量子化学計算を実行し、モデルハミルトニアン構築のために参照するデータをどのような量子化学計算から用意すべきかを模索した。ここでは、特に４重項の基底状態と最低励起状態の構造を結ぶ経路に対して複数の励起状態のポテンシャルエネルギー変化を調べ、吸収スペクトルなどの実験知見と比較した。これらを基に、参照データを得るための量子化学の計算レベルをおおよそ決定した。その計算方法でモデルハミルトニアン構築のために参照するポテンシャルエネルギー曲線の計算を進めている。また、モデルハミルトニアンの計算プログラムの整備に取り組んだ。これまで取り組んできた鉄(Ⅱ)のプロトタイプ錯体で開発してきた計算プログラムが基本的には利用できるが、金属種と配位子が異なることに伴い、修正・追加しなければならない箇所を調査した。これらに対して順次整備している。

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