CdSe experimental data for manuscript "Atomic-Level Insights into the Nanocluster to Quantum Dot Transition of CdSe from DNP-NMR".

Achieving control over quantum dot (QD) size is essential for their performance but remains difficult due to the limited atomic-level understanding of QD growth. Using signal-enhanced solid-state NMR (SSNMR), we examined structural features of intermediate CdSe clusters and mature QDs. The intermediates, with four distinct site types, pose a challenge in determining ligand distribution across their surface. By combining quantum computation and experimental data, we assigned NMR peaks to specific Cd binding environments and developed models showing that hydrogen bonding and steric clashes drive ligand arrangement. 113Cd NMR provided insights into local Cd environments, offering a framework for monitoring structural transitions and improving size control during QD growth.