Matches in SemOpenAlex for { <https://semopenalex.org/work/W2896919552> ?p ?o ?g. }
- W2896919552 abstract "Abstract Density functional theory (DFT) and time‐dependent DFT (TD‐DFT) have been employed to elucidate the radical scavenging capacity and the UV–Vis spectral property of several chalcones and analogous aurones. Three main antioxidant mechanisms, hydrogen atom transfer (HAT), electron transfer followed by proton transfer (SET‐PT) and sequential proton loss electron transfer (SPLET) were investigated. The results indicate that all the studied compounds adopt a fully planar conformation in their neutral, radical, cationic as well as anionic forms. 2′‐OH plays important role in the stabilization of phenolic radicals due to the formation of intramolecular hydrogen bonds (IHBs). Introduction of electron‐donating substituent on B‐ring is helpful for improving the activity. For the considered compounds, HAT is proposed as the thermodynamically favored mechanism in gas phase and nonpolar environment, while SPLET is preferred in polar media. The results confirmed the crucial role of hydroxyl group on A‐ring, especially on position 5′/5, in terms of the radical scavenging ability. The absorption spectra of title compounds were successfully simulated and the lowest energy transitions predominantly correspond to the π‐π* transitions from HOMO to LUMO with charge transfer (CT) character." @default.
- W2896919552 created "2018-10-26" @default.
- W2896919552 creator A5000224979 @default.
- W2896919552 creator A5006364148 @default.
- W2896919552 creator A5018712272 @default.
- W2896919552 creator A5024234338 @default.
- W2896919552 creator A5058591580 @default.
- W2896919552 creator A5068717877 @default.
- W2896919552 creator A5088875686 @default.
- W2896919552 creator A5061360776 @default.
- W2896919552 date "2018-10-09" @default.
- W2896919552 modified "2023-09-27" @default.
- W2896919552 title "Antioxidant and spectral properties of chalcones and analogous aurones: Theoretical insights" @default.
- W2896919552 cites W1912067746 @default.
- W2896919552 cites W1969365692 @default.
- W2896919552 cites W1970034109 @default.
- W2896919552 cites W1973729472 @default.
- W2896919552 cites W1989550657 @default.
- W2896919552 cites W1989725952 @default.
- W2896919552 cites W1990878156 @default.
- W2896919552 cites W1997151511 @default.
- W2896919552 cites W1997411201 @default.
- W2896919552 cites W2000500972 @default.
- W2896919552 cites W2001665941 @default.
- W2896919552 cites W2001984353 @default.
- W2896919552 cites W2002208548 @default.
- W2896919552 cites W2004066943 @default.
- W2896919552 cites W2005500220 @default.
- W2896919552 cites W2008423326 @default.
- W2896919552 cites W2015801271 @default.
- W2896919552 cites W2017913540 @default.
- W2896919552 cites W2018565301 @default.
- W2896919552 cites W2021502908 @default.
- W2896919552 cites W2022932311 @default.
- W2896919552 cites W2023271753 @default.
- W2896919552 cites W2026505202 @default.
- W2896919552 cites W2028823380 @default.
- W2896919552 cites W2031878082 @default.
- W2896919552 cites W2036389885 @default.
- W2896919552 cites W2036537800 @default.
- W2896919552 cites W2037842348 @default.
- W2896919552 cites W2040420891 @default.
- W2896919552 cites W2041930594 @default.
- W2896919552 cites W2042886727 @default.
- W2896919552 cites W2045631670 @default.
- W2896919552 cites W2052603123 @default.
- W2896919552 cites W2052648088 @default.
- W2896919552 cites W2060310250 @default.
- W2896919552 cites W2063925063 @default.
- W2896919552 cites W2068859329 @default.
- W2896919552 cites W2073016051 @default.
- W2896919552 cites W2073669777 @default.
- W2896919552 cites W2074228456 @default.
- W2896919552 cites W2080239152 @default.
- W2896919552 cites W2086111652 @default.
- W2896919552 cites W2088067935 @default.
- W2896919552 cites W2092678853 @default.
- W2896919552 cites W2093404292 @default.
- W2896919552 cites W2094737110 @default.
- W2896919552 cites W2100103237 @default.
- W2896919552 cites W2112717353 @default.
- W2896919552 cites W2132525235 @default.
- W2896919552 cites W2142095611 @default.
- W2896919552 cites W2142497197 @default.
- W2896919552 cites W2143278515 @default.
- W2896919552 cites W2143981217 @default.
- W2896919552 cites W2146837654 @default.
- W2896919552 cites W2164735889 @default.
- W2896919552 cites W2233950278 @default.
- W2896919552 cites W2315193017 @default.
- W2896919552 cites W2317038717 @default.
- W2896919552 cites W2324599408 @default.
- W2896919552 cites W2325863468 @default.
- W2896919552 cites W2331897567 @default.
- W2896919552 cites W2346209194 @default.
- W2896919552 cites W2465854239 @default.
- W2896919552 cites W2518787743 @default.
- W2896919552 cites W2528802765 @default.
- W2896919552 cites W2557322381 @default.
- W2896919552 cites W2563036482 @default.
- W2896919552 cites W2569970053 @default.
- W2896919552 cites W2588402397 @default.
- W2896919552 cites W2613820968 @default.
- W2896919552 cites W2620871706 @default.
- W2896919552 cites W2621928136 @default.
- W2896919552 cites W2743122987 @default.
- W2896919552 cites W2788217237 @default.
- W2896919552 cites W2804051966 @default.
- W2896919552 cites W2949932578 @default.
- W2896919552 cites W4234118017 @default.
- W2896919552 cites W55700518 @default.
- W2896919552 cites W598767606 @default.
- W2896919552 cites W2760372771 @default.
- W2896919552 doi "https://doi.org/10.1002/qua.25808" @default.
- W2896919552 hasPublicationYear "2018" @default.
- W2896919552 type Work @default.
- W2896919552 sameAs 2896919552 @default.
- W2896919552 citedByCount "24" @default.
- W2896919552 countsByYear W28969195522020 @default.
- W2896919552 countsByYear W28969195522021 @default.