Participating Group (2020-2021)
Periodic QM/MM Study on the Geometry and Electronic Structure of Soft-Crystals
Although quantum chemistry calculations have been a common tool for investigating molecules in gas-phase or liquid-phase, it is still not available for investigating molecules in molecular crystals. In this study, a new theoretical approach is developed based on the periodic QM/MM method in order to accurately compute molecules in crystal-phase. Particularly, it enables to quantitatively investigate non-classical interactions such as metal-metal interaction and/or π-π stacking interaction, which are origins for physical and chemical properties of soft-crystals (vapochromism, mechanochromism, etc.). During this research project, (1) a periodic QM/MM method is extended based on the density matrix renormalization group (DMRG) approach which enables to compute non-classical interactions over unit-cell, (2) crystal packing effect is quantitatively analyzed to investigate influence in geometry of a metal complex in crystal, and (3) the molecular mechanisms of vapochromism and mechanochromism in soft-crystals are theoretically investigated based on our method.