Theoretical study of chemical reactions in ionic liquids based on quantum chemistry and statistical mechanics

2014 Fiscal Year Final Research Report

• Project/Area Number: 24750015
• Research Category: Grant-in-Aid for Young Scientists (B)
• Allocation Type: Multi-year Fund
• Research Field: Physical chemistry
• Research Institution: Nagoya University
• Principal Investigator: YOKOGAWA Daisuke 名古屋大学, 理学研究科(WPI), 准教授 (90624239)
• Research Collaborator: USUI Kosuke 名古屋大学, 大学院理学研究科 ; Arifin 名古屋大学, 大学院理学研究科
• Project Period (FY): 2012-04-01 – 2015-03-31
• Keywords: イオン液体 / 水和反応 / グルコース / 量子化学計算 / RISM法

Outline of Final Research Achievements

In this work, we developed a new method (RISM-SCF-SEDD) in order to elucidate the mechanisms of chemical reactions in solution theoretically on the basis of quantum chemical approach and statistical mechanics. The developed methods were applied to the chemical reactions in ionic liquids, hydration reaction of cellobiose to glucose and hydration reaction of glucose to 5-hydroxymethylfurfural. In both cases, we found that protonation of solute molecules is an important step. The difference between activation free energies in ionic liquid and in aqueous phase is not large. This is because the protonation step in ionic liquid is stabilized by solvent chloride anions.

Free Research Field

物理化学