DFT Investigation of 1-Hydroxycyclohexyl Phenyl Ketone (Irgacure 184): Unraveling Molecular Structure and Chemical Reactivity

In this study, quantum mechanical calculations are performed using the density functional theory (DFT) method B3 LYP functional and the set of 6-311 ++ G (d, p) basis to investigate the structural, chemical reactivity, and stability properties of 1-hydroxycyclohexyl phenyl ketone (Irgacure 184). 1-hydroxycyclohexyl phenyl ketone is a widely used photoinitiator in UV- curable formulations, playing a crucial role in initiating polymerization reac- tions. Through a comprehensive computational analysis, the electronic struc- ture and reactivity parameters, such as proton affinity, ionization potential (IP), chemical potential (µ), chemical hardness (η) and softness (σ), frontier molecular orbitals of HOMO-LUMO, electrophilic index (ω) and electronega- tivity (χ) of 1-hydroxycyclohexyl phenyl ketone have been elucidated in gas and aqueous medium. Molecular stability arising from delocalization or hyper- conjugation interactions and charge delocalization has been investigated using natural bond orbital (NBO) analysis. From the reported data, it is observed that the data on chemical reactivity from Koopmans’ approximation hold well with the DFT-computed data in aqueous medium calculations.