Search for transition structures of molecules, their aggregates, and crystals

2019 Fiscal Year Final Research Report

• Project/Area Number: 17KT0100
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 特設分野
• Research Field: Transition State Control
• Research Institution: Wakayama University
• Principal Investigator: Yamakado Hideo 和歌山大学, システム工学部, 准教授 (30242035)
• Project Period (FY): 2017-07-18 – 2020-03-31
• Keywords: 遷移構造 / 構造予測 / 結晶構造 / 立体配座異性体 / RNM法の導入 / PDrCA法 / 電荷移動錯体 / DMDBT2(F4TCNQ)

Outline of Final Research Achievements

The purpose of this study is to investigate equilibrium structures (EQs) and transition structures (TSs) of molecules and their aggregates and crystals satisfying the periodic boundary conditions by using computational chemistry methods, to investigate their properties, and to conduct experiments on the crystal structure.
Over the past three years, 27 presentations in academic conferences, one contribution paper on the creation of new crystals, and four publications on EQs and TSs of molecules and crystals have been made by the author with co-authors. In addition, during this research, I was able to obtain new ideas that I had not originally expected, and a new report regarding the research results has been accepted for publication since April this year. Some of the research results obtained from this research have not been posted yet, and additional contributions are planned for the future.

Free Research Field

物理化学

Academic Significance and Societal Importance of the Research Achievements

本研究では、分子やその会合体、および周期的境界条件を満たす結晶について、平衡構造(EQ)とその間の遷移構造(TS)の探索を計算化学的手法を用いて行い、その性質を検討すること、及び結晶構造に関する実験を行った。
新規電荷移動錯体を作成することが出来た他、計算による遷移構造の予測を通じて、実験的にはまだ存在が確認されていない新物質(炭素同素体の一種:プリズムカーボンチューブ)の実在可能性を予測したり、結晶構造予測法についての新たな工夫の提案(RNM法の導入や充填率への着目)や、また分子の立体配座異性体の探索についての新たな方法の提案(PDrCA法)を行っており、学術発展に寄与している。