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Abstract
Benzophenone and its derivatives are some of the most widely employed as UV (ultra-violet) lters and UV-ink photoinitiators. Photoinitiating properties of benzophenones are mainly attributed to the extent of π -conjugation and the amount of delocalization in the molecule. By understanding the interplay of conjugation, delocalization, and substituent effects, photo initiating properties of benzophenone derivatives can be ne-tuned for speci c applications. Using quantum mechanical calculations based B3LYP/6-311++G(d, p) density functional theory (DFT), chemical reactivity, stability, and photointitiating properties are computed for 4-4 (methylphenylthio)benzophenone. Proton affinity, ionization energy, electron affinity, reactivity, and spectroscopic properties are computed. DFT computed infrared spectra aligned with the available experimental results. UV/ Visible spectra demonstrate absorption towards higher wavelength region due to the extended delocalization of π-electrons. This knowledge empowers the design of novel initiators with tailored light absorption, excited state life times, and reaction selectivities, opening doors to advantages in UV-curing, photopolymerization, and other light-driven processes.
