FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2327778206> ?p ?o ?g. }

• W2327778206 endingPage "6684" @default.
• W2327778206 startingPage "6675" @default.
• W2327778206 abstract "The thermal decomposition of the 5-methyl-2-furanylmethyl radical (R(1)), the most important primary radical formed during the combustion and thermal decomposition of 2,5-dimethylfuran (a promising next-generation biofuel), was studied using CBS-QB3 calculations and master equation (ME)/RRKM modeling. Because very little information is available in the literature, the detailed potential energy surface (PES) was investigated thoroughly. Only the main pathways, having a kinetic influence on the decomposition of R(1), were retained in the final ME/RRKM model. Among all the channels studied, the ring-opening of the 5-methyl-2-furanylmethyl radical, followed by ring enlargement to form cyclohexadienone molecules is predicted to be the easiest decomposition channel of R(1). The C(6) cyclic species formed can undergo unimolecular reactions to yield phenol and to a lesser extent cyclopentadiene and CO. Our calculations predict that these species are important products formed during the pyrolysis of 2,5-dimethylfuran (DMF). Other channels involved in the decomposition of R(1) lead directly to the formation of linear and cyclic unsaturated C(5) species and constitute an additional source of cyclopentadiene and CO. High-pressure limit rate constants were computed as well as thermochemical properties for important species. ME/RRKM analysis was performed to probe the influence of pressure on the rate coefficients and pressure dependent rate coefficients were proposed for pressures and temperatures ranging, respectively, from 10(-2) bar to 10 bar and 1000 to 2000 K." @default.
• W2327778206 created "2016-06-24" @default.
• W2327778206 creator A5005264329 @default.
• W2327778206 creator A5025630197 @default.
• W2327778206 date "2012-06-12" @default.
• W2327778206 modified "2023-10-16" @default.
• W2327778206 title "Theoretical Study of the Thermal Decomposition of the 5-Methyl-2-furanylmethyl Radical" @default.
• W2327778206 cites W1965236965 @default.
• W2327778206 cites W1993312459 @default.
• W2327778206 cites W1995270225 @default.
• W2327778206 cites W2000791571 @default.
• W2327778206 cites W2003915022 @default.
• W2327778206 cites W2006762121 @default.
• W2327778206 cites W2023964533 @default.
• W2327778206 cites W2024504027 @default.
• W2327778206 cites W2027989336 @default.
• W2327778206 cites W2034158482 @default.
• W2327778206 cites W2038683276 @default.
• W2327778206 cites W2046181447 @default.
• W2327778206 cites W2048101253 @default.
• W2327778206 cites W2048867394 @default.
• W2327778206 cites W2052189202 @default.
• W2327778206 cites W2071592915 @default.
• W2327778206 cites W2075711588 @default.
• W2327778206 cites W2084726128 @default.
• W2327778206 cites W2086083662 @default.
• W2327778206 cites W2086505034 @default.
• W2327778206 cites W2130972614 @default.
• W2327778206 cites W2168319023 @default.
• W2327778206 cites W2168874049 @default.
• W2327778206 cites W2289122579 @default.
• W2327778206 cites W2329842482 @default.
• W2327778206 cites W3104541550 @default.
• W2327778206 doi "https://doi.org/10.1021/jp303680h" @default.
• W2327778206 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/22650318" @default.
• W2327778206 hasPublicationYear "2012" @default.
• W2327778206 type Work @default.
• W2327778206 sameAs 2327778206 @default.
• W2327778206 citedByCount "60" @default.
• W2327778206 countsByYear W23277782062012 @default.
• W2327778206 countsByYear W23277782062013 @default.
• W2327778206 countsByYear W23277782062014 @default.
• W2327778206 countsByYear W23277782062015 @default.
• W2327778206 countsByYear W23277782062016 @default.
• W2327778206 countsByYear W23277782062017 @default.
• W2327778206 countsByYear W23277782062018 @default.
• W2327778206 countsByYear W23277782062019 @default.
• W2327778206 countsByYear W23277782062020 @default.
• W2327778206 countsByYear W23277782062021 @default.
• W2327778206 countsByYear W23277782062022 @default.
• W2327778206 countsByYear W23277782062023 @default.
• W2327778206 crossrefType "journal-article" @default.
• W2327778206 hasAuthorship W2327778206A5005264329 @default.
• W2327778206 hasAuthorship W2327778206A5025630197 @default.
• W2327778206 hasConcept C121332964 @default.
• W2327778206 hasConcept C124681953 @default.
• W2327778206 hasConcept C125277925 @default.
• W2327778206 hasConcept C134121241 @default.
• W2327778206 hasConcept C139066938 @default.
• W2327778206 hasConcept C147597530 @default.
• W2327778206 hasConcept C147789679 @default.
• W2327778206 hasConcept C148898269 @default.
• W2327778206 hasConcept C160434732 @default.
• W2327778206 hasConcept C161790260 @default.
• W2327778206 hasConcept C178790620 @default.
• W2327778206 hasConcept C185592680 @default.
• W2327778206 hasConcept C2778176622 @default.
• W2327778206 hasConcept C2778581169 @default.
• W2327778206 hasConcept C32909587 @default.
• W2327778206 hasConcept C35242323 @default.
• W2327778206 hasConcept C36759035 @default.
• W2327778206 hasConcept C62520636 @default.
• W2327778206 hasConcept C75473681 @default.
• W2327778206 hasConcept C93391505 @default.
• W2327778206 hasConcept C97355855 @default.
• W2327778206 hasConceptScore W2327778206C121332964 @default.
• W2327778206 hasConceptScore W2327778206C124681953 @default.
• W2327778206 hasConceptScore W2327778206C125277925 @default.
• W2327778206 hasConceptScore W2327778206C134121241 @default.
• W2327778206 hasConceptScore W2327778206C139066938 @default.
• W2327778206 hasConceptScore W2327778206C147597530 @default.
• W2327778206 hasConceptScore W2327778206C147789679 @default.
• W2327778206 hasConceptScore W2327778206C148898269 @default.
• W2327778206 hasConceptScore W2327778206C160434732 @default.
• W2327778206 hasConceptScore W2327778206C161790260 @default.
• W2327778206 hasConceptScore W2327778206C178790620 @default.
• W2327778206 hasConceptScore W2327778206C185592680 @default.
• W2327778206 hasConceptScore W2327778206C2778176622 @default.
• W2327778206 hasConceptScore W2327778206C2778581169 @default.
• W2327778206 hasConceptScore W2327778206C32909587 @default.
• W2327778206 hasConceptScore W2327778206C35242323 @default.
• W2327778206 hasConceptScore W2327778206C36759035 @default.
• W2327778206 hasConceptScore W2327778206C62520636 @default.
• W2327778206 hasConceptScore W2327778206C75473681 @default.
• W2327778206 hasConceptScore W2327778206C93391505 @default.
• W2327778206 hasConceptScore W2327778206C97355855 @default.
• W2327778206 hasIssue "25" @default.
• W2327778206 hasLocation W23277782061 @default.

• next