Theoretical investigation of the intermediate structures of catalytic cycles by the multi configurational theories

2015 Fiscal Year Final Research Report

• Project/Area Number: 25410030
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Research Field: Physical chemistry
• Research Institution: Institute for Molecular Science
• Principal Investigator: KURASHIGE Yuki 分子科学研究所, 理論・計算分子科学研究領域, 助教 (30510242)
• Project Period (FY): 2013-04-01 – 2016-03-31
• Keywords: 電子状態理論 / 遷移金属錯体 / 金属酵素

Outline of Final Research Achievements

This study revealed many electronic properties, such as oxidation states and spin states of the metalloenzymes, which are directly associated with the mechanism of the catalytic reaction. We also revealed rich information contained in the wavefunctions on the catalytic ability of the cluster through an analysis for quantum entropy along the catalytic cycle. The results have brought us one step closer understanding how multi-nuclear complexes exhibit exceptional catalytic ability in metalloenzymes.

Free Research Field

分子電子状態理論