Organozinc reagents play a critical role in synthesis, yet our comprehension of their structure-reactivity relationships is limited by a lack of information about their structures in solution. This study introduces a computational workflow, validated by X-ray absorption spectroscopy, to investigate organozinc reagents in solution. The solvation states of ZnCl 2 , ZnMeCl and ZnMe 2 were explored using ab initio molecular dynamics (metadynamics and Blue Moon sampling) within an explicit solvent cage. The study revealed the existence of various solvation states at room temperature, providing clarity on the previously debated structure of ZnMe 2 in THF solution. These findings were confirmed by nearedge X-ray absorption spectroscopy (XANES) interpreted using time-dependent density functional theory (TD-DFT) calculations.