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A Post-HF Approach to the Sunscreen Octyl Methoxycinnamate

preprint
revised on 18.03.2021, 14:17 and posted on 19.03.2021, 07:33 by Ettore Fois, Mario Oriani, gloria tabacchi
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.

Funding

Uninsubria FAR2019

History

Email Address of Submitting Author

gloria.tabacchi@uninsubria.it

Institution

University of Insubria

Country

Italia

ORCID For Submitting Author

0000-0002-1988-6775

Declaration of Conflict of Interest

NO conflicts of interest

Version Notes

second version submitted to ChemRxiv

Exports