Theoretical analysis on the intermediate length-scale structural formation induced by concerted intermolecular interactions and the possibility of its spectroscopic detection

2022 Fiscal Year Final Research Report

• Project/Area Number: 19K05384
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Review Section: Basic Section 32010:Fundamental physical chemistry-related
• Research Institution: Shizuoka University
• Principal Investigator: Torii Hajime 静岡大学, 工学部, 教授 (80242098)
• Project Period (FY): 2019-04-01 – 2023-03-31
• Keywords: 構造形成 / ハロゲン結合 / 水素結合 / 電子密度 / 振動分光

Outline of Final Research Achievements

By conducting electron density analysis on halogen-bonding systems, a series of intermolecular interaction potential functions that properly represents the electrostatic environment around the molecule has been derived in a form where the effects of electron distribution anisotropy and polarization is mutually separated. By using this method, the mechanism of the enhancement of halogen-bond interaction intensity arising from the cooperative effect with hydrogen bonding has been clarified. It has also been demonstrated that the anisotropy of the electron distribution around the fluorine atom in hydrogen fluoride gives rise to characteristic hydrogen-bond configuration even though this molecule does not donate any halogen bond. Furthermore, it has also been shown that the change in the IR intensity induced by halogen-bond formation is correlated to the partially covalent character of the halogen bond.

Free Research Field

理論化学

Academic Significance and Societal Importance of the Research Achievements

ハロゲン結合は，含ハロゲン化合物がタンパク質分子への薬剤活性を発揮するケースにおいて鍵となる分子間相互作用である。これを的確に表現できる分子間相互作用ポテンシャル関数系を，典型的なモデル化合物系を対象に導出したことにより，分子間相互作用による分子配置の様相を，理論化学・計算化学的手法によって的確かつ高速に評価することができる道筋が得られたと言える。このことは，ハロゲン結合を利用した分子設計において重要な役割を果たすと考えられる。