Studies on Chemical Processes in Solution Phase based on Molecular Liquid Theory and Quantum Chemistry

2017 Fiscal Year Final Research Report

• Project/Area Number: 25410011
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• 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)
• Project Period (FY): 2013-04-01 – 2018-03-31
• Keywords: RISM / RISM-SCF-SEDD / 理論化学 / 統計力学 / 量子化学

Outline of Final Research Achievements

Based on the quantum chemical and/or statistical mechanical theories, which we have been developed so far, the change of electronic structure caused by solvation and the subsequent processes were analyzed concerning a variety of chemical reactions, photo processes etc. More specifically, we clarified details at molecular-level on the change of electronic structure of solvated aniline upon the ionization, solvatochromism of merocyanine dye molecule, solvation of ferrocene analog molecule composing of ionic liquid, hydration of model molecule of PYP chromophore and so on. Furthermore, we developed various molecular theories such as the theory of structural fluctuation of a molecule in solution and the theory of diffusion controlled reaction, aiming at expanding the theory of structure and dynamics of molecules in solution phase.

Free Research Field

理論化学