Research
研究内容
Fuzzy Bond Chemistry
Chemical bonds are strong, well-defined connections between atoms. Yet the boundary between "bonded" and "non-bonded" turns out to be a surprisingly rich territory. We study "fuzzy bonds", interactions far weaker than ordinary covalent bonds, such as the faint through-space coupling between two unpaired electrons held close together. Singlet diradicaloids are the typical prototype, whose electronic structure lies somewhere between a closed-shell molecule and a pair of free radicals. This character gives rise to properties that ordinary closed-shell systems simply cannot offer, such as narrow HOMO–LUMO gaps, near-infrared (NIR) absorption and emission, large nonlinear optical responses, and redox-switchable behavior. Our goal is to understand and control these weak electron–electron interactions, and to establish fuzzy bonding as a design principle for next-generation functional π-electron materials.
Circularly Polarized Luminescence Compounds
Unlike unpolarized light, circularly polarized luminescence (CPL) carries an additional dimension of information. Organic molecules are an attractive platform for CPL materials due to their structural tunability, but achieving both a high luminescence dissymmetry factor (glum) and a high fluorescence quantum yield (ΦFL) in a single molecule remains a central challenge. Combining systematic photophysical and chiroptical measurements with computational chemistry, we aim to uncover general design principles for bright, tunable organic CPL materials.
Computational Method & Tool Development
Computational chemistry has become an indispensable partner to experiment, yet powerful analyses are often locked behind steep technical barriers. One pillar of our work is the development of user-friendly software tools that make advanced electronic-structure analysis and visualization accessible to a broad community of chemists, from students to experimentalists, so that computation can be used routinely alongside the bench. The other pillar is the development of new computational methods: we devise approaches for describing, analyzing, and predicting the electronic structures and properties of complex molecular systems that are difficult to capture with standard techniques.