科研之友
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摘要
<jats:p>Avobenzone (4-tert-butyl-4?-methoxydibenzoylmethane) is one of the most widely used UVA filters in cosmetic sunscreens. Reactivity of avobenzone is complex and challenging to understand, due to a presence of transient tautomers. In this contribution we study chelated enol, rotamer and keto tautomers of a reduced model of avobenzone which are involved in keto-enol tautomerization. Two thermal tautomerization mechanisms are postulated and their transient structures are discussed. The computed vertical and adiabatic electronic excitation energies of tautomers provide an additional insight into excited state properties of the tautomers.</jats:p>
- 出版日期2016
