FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2009458509> ?p ?o ?g. }

• W2009458509 abstract "A detailed quantum chemical study is performed on the unimolecular decomposition reaction of the alkoxy radical, CF3C(O)OCH(O)CF3 produced from CF3C(O)OCH2CF3, trifluoroethyl trofluoroacetate (TFETFA) at the MPWB1K and M06-2X level of theories using the 6-31+G(d,p) basis set. Five plausible decomposition pathways including reaction with O2, α-ester rearrangement and thermal decomposition (C–C, C–H and C–O bonds scission) have been considered in detail. Out of the five prominent decomposition channels, our results reveal that reaction with O2 is the dominant path for the decomposition of the CF3C(O)OCH(O)CF3 radical in the atmosphere involving the lowest energy barrier which is in accordance with recent experimental findings. Our theoretical results also suggest that α-ester rearrangement leading to the formation of trifluoroacetic acid (TFA) has a negligible contribution for decomposition of the title alkoxy radical. The thermal rate constants for the above decomposition pathways are evaluated using Canonical Transition State Theory (CTST) at 298 K." @default.
• W2009458509 created "2016-06-24" @default.
• W2009458509 creator A5036375340 @default.
• W2009458509 date "2014-01-01" @default.
• W2009458509 modified "2023-09-26" @default.
• W2009458509 title "Theoretical investigation on the atmospheric fate of the CF3C(O)OCH(O)CF3 radical: alpha-ester rearrangement vs. oxidation" @default.
• W2009458509 cites W1933943561 @default.
• W2009458509 cites W1965839500 @default.
• W2009458509 cites W1969695296 @default.
• W2009458509 cites W1970805163 @default.
• W2009458509 cites W1972441047 @default.
• W2009458509 cites W1973919229 @default.
• W2009458509 cites W1974895154 @default.
• W2009458509 cites W1975939177 @default.
• W2009458509 cites W1976700847 @default.
• W2009458509 cites W1991813168 @default.
• W2009458509 cites W2005554734 @default.
• W2009458509 cites W2014767176 @default.
• W2009458509 cites W2014992488 @default.
• W2009458509 cites W2029496123 @default.
• W2009458509 cites W2032661739 @default.
• W2009458509 cites W2038154782 @default.
• W2009458509 cites W2041893866 @default.
• W2009458509 cites W2042245665 @default.
• W2009458509 cites W2043287265 @default.
• W2009458509 cites W2046104600 @default.
• W2009458509 cites W2047269263 @default.
• W2009458509 cites W2051563761 @default.
• W2009458509 cites W2057327625 @default.
• W2009458509 cites W2064955884 @default.
• W2009458509 cites W2068158726 @default.
• W2009458509 cites W2074767518 @default.
• W2009458509 cites W2074846226 @default.
• W2009458509 cites W2083336066 @default.
• W2009458509 cites W2094522931 @default.
• W2009458509 cites W2120075878 @default.
• W2009458509 cites W2135644324 @default.
• W2009458509 cites W2149345346 @default.
• W2009458509 cites W2150697053 @default.
• W2009458509 cites W2152930791 @default.
• W2009458509 cites W2157883438 @default.
• W2009458509 cites W2312522328 @default.
• W2009458509 cites W2327719828 @default.
• W2009458509 cites W4238880432 @default.
• W2009458509 doi "https://doi.org/10.1039/c4ra00881b" @default.
• W2009458509 hasPublicationYear "2014" @default.
• W2009458509 type Work @default.
• W2009458509 sameAs 2009458509 @default.
• W2009458509 citedByCount "17" @default.
• W2009458509 countsByYear W20094585092014 @default.
• W2009458509 countsByYear W20094585092015 @default.
• W2009458509 countsByYear W20094585092016 @default.
• W2009458509 countsByYear W20094585092018 @default.
• W2009458509 countsByYear W20094585092019 @default.
• W2009458509 countsByYear W20094585092023 @default.
• W2009458509 crossrefType "journal-article" @default.
• W2009458509 hasAuthorship W2009458509A5036375340 @default.
• W2009458509 hasConcept C124681953 @default.
• W2009458509 hasConcept C147597530 @default.
• W2009458509 hasConcept C155647269 @default.
• W2009458509 hasConcept C160434732 @default.
• W2009458509 hasConcept C161790260 @default.
• W2009458509 hasConcept C178790620 @default.
• W2009458509 hasConcept C185592680 @default.
• W2009458509 hasConcept C2780112151 @default.
• W2009458509 hasConcept C2780263894 @default.
• W2009458509 hasConcept C3044715 @default.
• W2009458509 hasConcept C48333953 @default.
• W2009458509 hasConcept C75473681 @default.
• W2009458509 hasConcept C90150868 @default.
• W2009458509 hasConceptScore W2009458509C124681953 @default.
• W2009458509 hasConceptScore W2009458509C147597530 @default.
• W2009458509 hasConceptScore W2009458509C155647269 @default.
• W2009458509 hasConceptScore W2009458509C160434732 @default.
• W2009458509 hasConceptScore W2009458509C161790260 @default.
• W2009458509 hasConceptScore W2009458509C178790620 @default.
• W2009458509 hasConceptScore W2009458509C185592680 @default.
• W2009458509 hasConceptScore W2009458509C2780112151 @default.
• W2009458509 hasConceptScore W2009458509C2780263894 @default.
• W2009458509 hasConceptScore W2009458509C3044715 @default.
• W2009458509 hasConceptScore W2009458509C48333953 @default.
• W2009458509 hasConceptScore W2009458509C75473681 @default.
• W2009458509 hasConceptScore W2009458509C90150868 @default.
• W2009458509 hasLocation W20094585091 @default.
• W2009458509 hasOpenAccess W2009458509 @default.
• W2009458509 hasPrimaryLocation W20094585091 @default.
• W2009458509 hasRelatedWork W1593655292 @default.
• W2009458509 hasRelatedWork W1965839500 @default.
• W2009458509 hasRelatedWork W1966777615 @default.
• W2009458509 hasRelatedWork W1972421381 @default.
• W2009458509 hasRelatedWork W1972441047 @default.
• W2009458509 hasRelatedWork W1991813168 @default.
• W2009458509 hasRelatedWork W2007884506 @default.
• W2009458509 hasRelatedWork W2014767176 @default.
• W2009458509 hasRelatedWork W2029496123 @default.
• W2009458509 hasRelatedWork W2033027400 @default.
• W2009458509 hasRelatedWork W2043104694 @default.
• W2009458509 hasRelatedWork W2051563761 @default.
• W2009458509 hasRelatedWork W2068697986 @default.
• W2009458509 hasRelatedWork W2094522931 @default.

• next