A Post-HF Approach to the Sunscreen Octyl Methoxycinnamate

19 March 2021, Version 2
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

Octyl methoxycinnamate (OMC) is a commercial sunscreen with excellent UVB filter properties. However, it is known to undergo a series of photodegradation processes that decrease its effectiveness as UVB filter. In particular, the trans (E) form - which is considered so far the most stable isomer - converts to the cis (Z) form under the effect of light. In this work, by using post-Hartree-Fock approaches (CCSD, CCSD(t) and CCSD+T(CCSD)) on ground state OMC geometries optimized at the MP2 level we show that the cis and trans form of the gas-phase OMC molecule have comparable stability. Our results suggest that the cis form is stabilized by intra-molecular dispersion interactions, leading to a folded, more compact structure than the trans isomer.

Keywords

Octinoxate
UV filter
Cinnamates
Sunscreen
Post-HF
Correlated Wave Function Level
Computational Chemistry
#compchem
Octyl methoxycinnamate
2-ethylhexyl 4-methoxycinnamate

Supplementary materials

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Cis2 mp2 gopt
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Optimized Geometries
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