Matches in SemOpenAlex for { <https://semopenalex.org/work/W3136268658> ?p ?o ?g. }
- W3136268658 endingPage "144304" @default.
- W3136268658 startingPage "144304" @default.
- W3136268658 abstract "Octyl methoxycinnamate (2-ethylhexyl 4-methoxycinnamate, OMC) is a commercial sunscreen known as octinoxate with excellent UVB filter properties. However, it is known to undergo a series of photodegradation processes that decrease its effectiveness as a UVB filter. In particular, the trans (E) form—which is considered so far as 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 forms of the gas-phase OMC molecule have comparable stability. Test calculations on the same structures with a series of dispersion-corrected density functional theory-based approaches including the B2PLYP double hybrid predict the trans structures to be energetically favored, missing the subtle stabilization of cis-OMC. 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." @default.
- W3136268658 created "2021-03-29" @default.
- W3136268658 creator A5016832022 @default.
- W3136268658 creator A5054537515 @default.
- W3136268658 creator A5091006230 @default.
- W3136268658 date "2021-03-21" @default.
- W3136268658 modified "2023-10-18" @default.
- W3136268658 title "A post-HF approach to the sunscreen octyl methoxycinnamate" @default.
- W3136268658 cites W1965092590 @default.
- W3136268658 cites W1968241508 @default.
- W3136268658 cites W1969184983 @default.
- W3136268658 cites W1970869152 @default.
- W3136268658 cites W1972205233 @default.
- W3136268658 cites W1972352258 @default.
- W3136268658 cites W1973146348 @default.
- W3136268658 cites W1981368803 @default.
- W3136268658 cites W1981941656 @default.
- W3136268658 cites W1989201706 @default.
- W3136268658 cites W1990412217 @default.
- W3136268658 cites W1994664080 @default.
- W3136268658 cites W1996583972 @default.
- W3136268658 cites W1998580402 @default.
- W3136268658 cites W2012458244 @default.
- W3136268658 cites W2015373177 @default.
- W3136268658 cites W2017894817 @default.
- W3136268658 cites W2018368449 @default.
- W3136268658 cites W2019321155 @default.
- W3136268658 cites W2040898244 @default.
- W3136268658 cites W2041940382 @default.
- W3136268658 cites W2044343610 @default.
- W3136268658 cites W2044591029 @default.
- W3136268658 cites W2044940178 @default.
- W3136268658 cites W2046001409 @default.
- W3136268658 cites W2050269045 @default.
- W3136268658 cites W2051147280 @default.
- W3136268658 cites W2069006374 @default.
- W3136268658 cites W2077764669 @default.
- W3136268658 cites W2088317497 @default.
- W3136268658 cites W2088629468 @default.
- W3136268658 cites W2092930273 @default.
- W3136268658 cites W2095100262 @default.
- W3136268658 cites W2096747776 @default.
- W3136268658 cites W2106878002 @default.
- W3136268658 cites W2107158520 @default.
- W3136268658 cites W2109931506 @default.
- W3136268658 cites W2112850441 @default.
- W3136268658 cites W2117307259 @default.
- W3136268658 cites W2128271599 @default.
- W3136268658 cites W2138568685 @default.
- W3136268658 cites W2145374160 @default.
- W3136268658 cites W2146399291 @default.
- W3136268658 cites W2161620543 @default.
- W3136268658 cites W2165346756 @default.
- W3136268658 cites W2166537262 @default.
- W3136268658 cites W2199466695 @default.
- W3136268658 cites W2264958883 @default.
- W3136268658 cites W2273211924 @default.
- W3136268658 cites W2313691065 @default.
- W3136268658 cites W2320818842 @default.
- W3136268658 cites W2334863262 @default.
- W3136268658 cites W2395817013 @default.
- W3136268658 cites W2414808755 @default.
- W3136268658 cites W2472118507 @default.
- W3136268658 cites W2492055770 @default.
- W3136268658 cites W2511331977 @default.
- W3136268658 cites W2515106284 @default.
- W3136268658 cites W2522256670 @default.
- W3136268658 cites W2523405807 @default.
- W3136268658 cites W2545916166 @default.
- W3136268658 cites W2570441598 @default.
- W3136268658 cites W2601207021 @default.
- W3136268658 cites W2781756030 @default.
- W3136268658 cites W2784860731 @default.
- W3136268658 cites W2791722228 @default.
- W3136268658 cites W2791995604 @default.
- W3136268658 cites W2883811073 @default.
- W3136268658 cites W2950347125 @default.
- W3136268658 cites W2962244821 @default.
- W3136268658 cites W2979795026 @default.
- W3136268658 cites W2979805527 @default.
- W3136268658 cites W3003622502 @default.
- W3136268658 cites W3012897577 @default.
- W3136268658 cites W3027308092 @default.
- W3136268658 cites W3083184354 @default.
- W3136268658 cites W3089123815 @default.
- W3136268658 cites W3093709747 @default.
- W3136268658 cites W3097662469 @default.
- W3136268658 cites W3098452668 @default.
- W3136268658 cites W3098824380 @default.
- W3136268658 cites W3104098743 @default.
- W3136268658 cites W4232116381 @default.
- W3136268658 doi "https://doi.org/10.1063/5.0046118" @default.
- W3136268658 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/33858162" @default.
- W3136268658 hasPublicationYear "2021" @default.
- W3136268658 type Work @default.
- W3136268658 sameAs 3136268658 @default.
- W3136268658 citedByCount "2" @default.
- W3136268658 countsByYear W31362686582021 @default.