This direction delves into understanding the structure-property relationships in heteroleptic systems. It aims to systematically reveal the pathways and regulatory principles of electron transfer and energy transfer between different functional ligands integrated within a single assembly. By employing techniques like transient absorption spectroscopy and theoretical calculations, it seeks to clarify how the assembled structure influences photophysical properties, track key catalytic intermediates, and establish design rules for modulating excited-state interactions. This provides the theoretical basis for the rational design of functional materials.