Creation of open-shell supramolecular optical and magnetic functional materials with multiradical character

2017 Fiscal Year Final Research Report

• Project/Area Number: 25248007
• Research Category: Grant-in-Aid for Scientific Research (A)
• Allocation Type: Single-year Grants
• Section: 一般
• Research Field: Physical chemistry
• Research Institution: Osaka University
• Principal Investigator: NAKANO Masayoshi 大阪大学, 基礎工学研究科, 教授 (80252568)
• Co-Investigator(Kenkyū-buntansha): 久保 孝史 大阪大学, 理学研究科, 教授 (60324745) ; 米田 京平 奈良工業高等専門学校, 物質化学工学科, 助教 (80734102) ; 鎌田 賢司 国立研究開発法人産業技術総合研究所, 材料・化学領域, 上級主任研究員 (90356816)
• Project Period (FY): 2013-04-01 – 2018-03-31
• Keywords: 開殻分子 / 非線形光学 / マルチラジカル / 超分子 / 分子集合系 / スピン / 非対称 / 第一原理計算

Outline of Final Research Achievements

We elucidated the correlation between the nonlinear optical (NLO) and magnetic response functions, the structure and electronic states of nano-sized molecular substances having open-shell nature and created novel NLO substances by conducting research under the cooperation of the theory-synthesis-measurement fields: (1) theoretical design of various open-shell aggregates with tuning open-shell nature, asymmetric charge and spin states as control factors, and theoretical prediction of their NLO properties; (2) creation of π stacked aggregate systems composed of phenalenyl molecules; (3) measurement of two-photon absorption of diphenalenyl crystals with strong intermolecular interaction caused by open-shell nature and significant NLO. We succeeded in pioneering the field of novel NLO response functions of theoretically-driven nano-sized open-shell molecular substances by discovering the remarkable increase and controllability in their functions and confirming the theoretical prediction.

Free Research Field

量子化学、理論化学