Fusion and development of multiconfigurational electronic state theory and integral equation theory suitable for quasidegenerate systems in solution

2018 Fiscal Year Final Research Report

• Project/Area Number: 15K05392
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Research Field: Physical chemistry
• Research Institution: Kyushu University
• Principal Investigator: NAKANO Haruyuki 九州大学, 理学研究院, 教授 (90251363)
• Research Collaborator: YOSHIDA Norio ; WATANABE Yoshihiro
• Project Period (FY): 2015-04-01 – 2019-03-31
• Keywords: 理論化学 / 擬縮退系 / 多配置電子状態理論 / 液体の積分方程式理論 / 相対論的電子状態理論

Outline of Final Research Achievements

We developed multiconfigurational methods applicable to complicated electronic structures of large molecules and integral-equation-theory based methods for quasidegenerate system in solution phase, and applied them to chemical phenomena in solutions including biological and metal systems: Coordination structure and excitation spectra of Cu(II)-water complexes in aqueous solution; Solvatochromism and preferential solvation of Brooker's merocyanine in water-methanol mixtures; Complex formation of p-carboxybenzeneboronic acid with a monosaccharide; Ion dependence of carbohydrate binding of CBM36; Size-dependent adsorption sites in a Prussian blue nanoparticle, etc.

Free Research Field

化学

Academic Significance and Societal Importance of the Research Achievements

溶液内化学過程を分子論的に取り扱う基本的な手法を与えるとともに，触媒化学，生物化学，生物物理など，工業・医療・創薬等を支える基礎的分野への知見を提供した。