Matches in SemOpenAlex for { <https://semopenalex.org/work/W2897150591> ?p ?o ?g. }
- W2897150591 endingPage "11842" @default.
- W2897150591 startingPage "11831" @default.
- W2897150591 abstract "The calculation of rate constants of addition and abstraction reactions of 2,4,4-trimethyl-1-pentene with H and O(3P) were conducted by conventional transition state theory (TST) and canonical variational transition state theory (CVT). Potential energy surfaces of reactions were calculated at the DLPNO–CCSD(T)/cc-pVTZ//M06-2X/6-311G(d,p) as well as the CCSD(T)/6-311++G(d,p)//M06-2X/6-311(d,p) level. Moreover, quantum mechanical effects were determined by multidimensional small-curvature tunneling (SCT) and zero-curvature tunneling (ZCT) methods. 2,4,4-Trimethyl-1-pentene contains primary and secondary allylic, alkylic, and vinylic H atoms. It also contains addition reactions into central and terminal carbon atom channels. The results indicated that allylic H abstraction channels dominate the overall H abstractions resulting from the lower barriers. In addition, a radical added into terminal carbon dominates the addition reactions. The branching ratio is more than 72% above 1500 K for H abstraction and more than 90% below 500 K for H addition reactions." @default.
- W2897150591 created "2018-10-26" @default.
- W2897150591 creator A5019437942 @default.
- W2897150591 creator A5050011498 @default.
- W2897150591 creator A5055701229 @default.
- W2897150591 creator A5057353015 @default.
- W2897150591 creator A5068713962 @default.
- W2897150591 creator A5075812512 @default.
- W2897150591 date "2018-10-08" @default.
- W2897150591 modified "2023-09-25" @default.
- W2897150591 title "Theoretical Study of Abstraction and Addition Reactions of 2,4,4-Trimethyl-1-pentene with H and O(<sup>3</sup>P) Radical" @default.
- W2897150591 cites W1234268470 @default.
- W2897150591 cites W1512716428 @default.
- W2897150591 cites W1797234933 @default.
- W2897150591 cites W1964869335 @default.
- W2897150591 cites W1967548395 @default.
- W2897150591 cites W1973939390 @default.
- W2897150591 cites W1976774792 @default.
- W2897150591 cites W1980103258 @default.
- W2897150591 cites W1996648756 @default.
- W2897150591 cites W2005994821 @default.
- W2897150591 cites W2011188705 @default.
- W2897150591 cites W2012129602 @default.
- W2897150591 cites W2017460135 @default.
- W2897150591 cites W2018674598 @default.
- W2897150591 cites W2023271753 @default.
- W2897150591 cites W2025829740 @default.
- W2897150591 cites W2039664517 @default.
- W2897150591 cites W2042821454 @default.
- W2897150591 cites W2044115606 @default.
- W2897150591 cites W2044495372 @default.
- W2897150591 cites W2053584024 @default.
- W2897150591 cites W2061801015 @default.
- W2897150591 cites W2065593143 @default.
- W2897150591 cites W2067272794 @default.
- W2897150591 cites W2075866064 @default.
- W2897150591 cites W2091717207 @default.
- W2897150591 cites W2118343782 @default.
- W2897150591 cites W2123580600 @default.
- W2897150591 cites W2147966402 @default.
- W2897150591 cites W2165131446 @default.
- W2897150591 cites W2169262306 @default.
- W2897150591 cites W2233212601 @default.
- W2897150591 cites W2259099503 @default.
- W2897150591 cites W2301658213 @default.
- W2897150591 cites W2312335142 @default.
- W2897150591 cites W2321677387 @default.
- W2897150591 cites W2486883092 @default.
- W2897150591 cites W2576792004 @default.
- W2897150591 cites W2586323951 @default.
- W2897150591 cites W2589120277 @default.
- W2897150591 cites W2739439285 @default.
- W2897150591 cites W2759502951 @default.
- W2897150591 cites W2809182612 @default.
- W2897150591 doi "https://doi.org/10.1021/acs.energyfuels.8b01917" @default.
- W2897150591 hasPublicationYear "2018" @default.
- W2897150591 type Work @default.
- W2897150591 sameAs 2897150591 @default.
- W2897150591 citedByCount "6" @default.
- W2897150591 countsByYear W28971505912020 @default.
- W2897150591 countsByYear W28971505912021 @default.
- W2897150591 countsByYear W28971505912022 @default.
- W2897150591 countsByYear W28971505912023 @default.
- W2897150591 crossrefType "journal-article" @default.
- W2897150591 hasAuthorship W2897150591A5019437942 @default.
- W2897150591 hasAuthorship W2897150591A5050011498 @default.
- W2897150591 hasAuthorship W2897150591A5055701229 @default.
- W2897150591 hasAuthorship W2897150591A5057353015 @default.
- W2897150591 hasAuthorship W2897150591A5068713962 @default.
- W2897150591 hasAuthorship W2897150591A5075812512 @default.
- W2897150591 hasConcept C120095180 @default.
- W2897150591 hasConcept C120398109 @default.
- W2897150591 hasConcept C121332964 @default.
- W2897150591 hasConcept C126661725 @default.
- W2897150591 hasConcept C139066938 @default.
- W2897150591 hasConcept C147597530 @default.
- W2897150591 hasConcept C147789679 @default.
- W2897150591 hasConcept C148898269 @default.
- W2897150591 hasConcept C155647269 @default.
- W2897150591 hasConcept C161790260 @default.
- W2897150591 hasConcept C178790620 @default.
- W2897150591 hasConcept C185592680 @default.
- W2897150591 hasConcept C2777697162 @default.
- W2897150591 hasConcept C57476982 @default.
- W2897150591 hasConcept C62520636 @default.
- W2897150591 hasConcept C89031862 @default.
- W2897150591 hasConcept C93391505 @default.
- W2897150591 hasConceptScore W2897150591C120095180 @default.
- W2897150591 hasConceptScore W2897150591C120398109 @default.
- W2897150591 hasConceptScore W2897150591C121332964 @default.
- W2897150591 hasConceptScore W2897150591C126661725 @default.
- W2897150591 hasConceptScore W2897150591C139066938 @default.
- W2897150591 hasConceptScore W2897150591C147597530 @default.
- W2897150591 hasConceptScore W2897150591C147789679 @default.
- W2897150591 hasConceptScore W2897150591C148898269 @default.
- W2897150591 hasConceptScore W2897150591C155647269 @default.
- W2897150591 hasConceptScore W2897150591C161790260 @default.
- W2897150591 hasConceptScore W2897150591C178790620 @default.