Matches in SemOpenAlex for { <https://semopenalex.org/work/W2897786710> ?p ?o ?g. }
Showing items 1 to 96 of
96
with 100 items per page.
- W2897786710 endingPage "39" @default.
- W2897786710 startingPage "39" @default.
- W2897786710 abstract "Antioxidant activity of folic acid (FA) was investigated via two main antioxidant mechanisms: hydrogen atom transfer (HAT) and single electron transfer (SET) at the DFT/B3LYP/6-311G(d,p) level of theory. The characterizing thermochemical properties such as bond dissociation enthalpies (BDEs), ionization energy (IE) and electron affinity (EA) were calculated in the gas phase. Analyses of HOMOs distribution shows that the postions which easily donate electrons to free radicals are essentially found at C ring, while the positions which easily accept electrons (LUMOs) from radicals are mainly situated at B ring. The lowest BDE values equal to 76.5 and 80.1 kcal/mol are obtained at C19-H and C9–H position, respectively. It is showed that FA represents a potential antioxidant via HAT mechanism. In addition, the IE and EA values calculated in the gas phase are equal to 5.45 eV and 1.87 eV, respectively. This result shows that FA has higher ability to donate electrons into free radicals, while the ability to receive electrons is quite weak. Finally, the HAT reaction between FA and reactive radical like HOO• was also calculated at the same level of theory. This provides more insight into its mechanism on free radicals scavenging." @default.
- W2897786710 created "2018-10-26" @default.
- W2897786710 creator A5082824466 @default.
- W2897786710 date "2018-10-19" @default.
- W2897786710 modified "2023-10-18" @default.
- W2897786710 title "ANTIOXIDANT PROPERTIES OF FOLIC ACID: A DFT STUDY" @default.
- W2897786710 cites W134244161 @default.
- W2897786710 cites W1977424327 @default.
- W2897786710 cites W1981081834 @default.
- W2897786710 cites W1990878156 @default.
- W2897786710 cites W2006216450 @default.
- W2897786710 cites W2008309709 @default.
- W2897786710 cites W2073175163 @default.
- W2897786710 cites W2080049477 @default.
- W2897786710 cites W2148975481 @default.
- W2897786710 cites W2483853723 @default.
- W2897786710 cites W2503513225 @default.
- W2897786710 doi "https://doi.org/10.15625/2525-2518/56/4a/12904" @default.
- W2897786710 hasPublicationYear "2018" @default.
- W2897786710 type Work @default.
- W2897786710 sameAs 2897786710 @default.
- W2897786710 citedByCount "7" @default.
- W2897786710 countsByYear W28977867102020 @default.
- W2897786710 countsByYear W28977867102021 @default.
- W2897786710 countsByYear W28977867102022 @default.
- W2897786710 countsByYear W28977867102023 @default.
- W2897786710 crossrefType "journal-article" @default.
- W2897786710 hasAuthorship W2897786710A5082824466 @default.
- W2897786710 hasBestOaLocation W28977867101 @default.
- W2897786710 hasConcept C102931765 @default.
- W2897786710 hasConcept C121332964 @default.
- W2897786710 hasConcept C123669783 @default.
- W2897786710 hasConcept C126322002 @default.
- W2897786710 hasConcept C139066938 @default.
- W2897786710 hasConcept C145148216 @default.
- W2897786710 hasConcept C147120987 @default.
- W2897786710 hasConcept C147192597 @default.
- W2897786710 hasConcept C147597530 @default.
- W2897786710 hasConcept C147789679 @default.
- W2897786710 hasConcept C178790620 @default.
- W2897786710 hasConcept C185592680 @default.
- W2897786710 hasConcept C198291218 @default.
- W2897786710 hasConcept C2776640939 @default.
- W2897786710 hasConcept C2778004101 @default.
- W2897786710 hasConcept C2781238429 @default.
- W2897786710 hasConcept C2781311116 @default.
- W2897786710 hasConcept C2992130864 @default.
- W2897786710 hasConcept C32909587 @default.
- W2897786710 hasConcept C62396407 @default.
- W2897786710 hasConcept C62520636 @default.
- W2897786710 hasConcept C71924100 @default.
- W2897786710 hasConcept C75473681 @default.
- W2897786710 hasConceptScore W2897786710C102931765 @default.
- W2897786710 hasConceptScore W2897786710C121332964 @default.
- W2897786710 hasConceptScore W2897786710C123669783 @default.
- W2897786710 hasConceptScore W2897786710C126322002 @default.
- W2897786710 hasConceptScore W2897786710C139066938 @default.
- W2897786710 hasConceptScore W2897786710C145148216 @default.
- W2897786710 hasConceptScore W2897786710C147120987 @default.
- W2897786710 hasConceptScore W2897786710C147192597 @default.
- W2897786710 hasConceptScore W2897786710C147597530 @default.
- W2897786710 hasConceptScore W2897786710C147789679 @default.
- W2897786710 hasConceptScore W2897786710C178790620 @default.
- W2897786710 hasConceptScore W2897786710C185592680 @default.
- W2897786710 hasConceptScore W2897786710C198291218 @default.
- W2897786710 hasConceptScore W2897786710C2776640939 @default.
- W2897786710 hasConceptScore W2897786710C2778004101 @default.
- W2897786710 hasConceptScore W2897786710C2781238429 @default.
- W2897786710 hasConceptScore W2897786710C2781311116 @default.
- W2897786710 hasConceptScore W2897786710C2992130864 @default.
- W2897786710 hasConceptScore W2897786710C32909587 @default.
- W2897786710 hasConceptScore W2897786710C62396407 @default.
- W2897786710 hasConceptScore W2897786710C62520636 @default.
- W2897786710 hasConceptScore W2897786710C71924100 @default.
- W2897786710 hasConceptScore W2897786710C75473681 @default.
- W2897786710 hasIssue "4A" @default.
- W2897786710 hasLocation W28977867101 @default.
- W2897786710 hasOpenAccess W2897786710 @default.
- W2897786710 hasPrimaryLocation W28977867101 @default.
- W2897786710 hasRelatedWork W1546144966 @default.
- W2897786710 hasRelatedWork W1964206334 @default.
- W2897786710 hasRelatedWork W1970169500 @default.
- W2897786710 hasRelatedWork W1973008245 @default.
- W2897786710 hasRelatedWork W1973225704 @default.
- W2897786710 hasRelatedWork W2045457332 @default.
- W2897786710 hasRelatedWork W2080239152 @default.
- W2897786710 hasRelatedWork W2152734408 @default.
- W2897786710 hasRelatedWork W2320989896 @default.
- W2897786710 hasRelatedWork W2897786710 @default.
- W2897786710 hasVolume "56" @default.
- W2897786710 isParatext "false" @default.
- W2897786710 isRetracted "false" @default.
- W2897786710 magId "2897786710" @default.
- W2897786710 workType "article" @default.