High-Valent Iron-Oxo Species for Activation of Strong CH Bonds: New Designs with Novel Ab Initio Methods and Machine Learning

• Project/Area Number: 24K17694
• Research Category: Grant-in-Aid for Early-Career Scientists
• Allocation Type: Multi-year Fund
• Review Section: Basic Section 34010:Inorganic/coordination chemistry-related
• Research Institution: Nagoya University
• Principal Investigator: PHUNG Quan 名古屋大学, 理学研究科(国際), 准教授 (50897585)
• Project Period (FY): 2024-04-01 – 2026-03-31
• Project Status: Granted (Fiscal Year 2024)
• Budget Amount: ¥4,680,000 (Direct Cost: ¥3,600,000、Indirect Cost: ¥1,080,000); Fiscal Year 2025: ¥1,820,000 (Direct Cost: ¥1,400,000、Indirect Cost: ¥420,000); Fiscal Year 2024: ¥2,860,000 (Direct Cost: ¥2,200,000、Indirect Cost: ¥660,000)
• Keywords: CH activation / Cyrochrome P450 / Spin state energetics / Multireference theory / Iron-oxo

Outline of Research at the Start

In this research, we will study the catalytic reactivity of high-valent iron-oxo complexes found in Cytochrome P450 (CpdI) and many biomimetic compounds, using novel computational chemistry methods. Machine learning will also be employed to give new insights into the oxidation reaction of iron-oxo. More importantly, we plan to design novel biomimetic complexes that can catalyze methane oxidation under ambient conditions.