Experimental data on the thermodynamics and kinetics of the citric acid-ethylenediamine reaction

This study provides a comprehensive mechanistic insight into the early stages of carbon dot (CD) formation from citric acid and ethylenediamine under hydrothermal conditions. A combined approach integrating quantum chemical calculations, heuristic reactive molecular dynamics simulations, and experimental validation (NMR, FTIR, MALDI-TOF MS) was employed to resolve the thermodynamics and kinetics of cyclization and polymerization pathways. The results reveal that five-membered ring intermediates are kinetically favored at lower temperatures, while six-membered cyclization leading to IPCA becomes dominant at elevated temperatures. The work advances atomistic understanding of CD nucleation and growth mechanisms and supports the APPROACH project objectives by strengthening advanced modelling competences (WP3 – Human Capital of Excellence) and interdisciplinary skill development in theory–experiment integration (WP4 – Talent Skill Development).