Matches in SemOpenAlex for { <https://semopenalex.org/work/W3112043886> ?p ?o ?g. }
- W3112043886 endingPage "113119" @default.
- W3112043886 startingPage "113119" @default.
- W3112043886 abstract "Initial degradation of methyl propionate (MePr) through its reaction with triplet molecular (3Σg−) O2 was investigated using density functional theory (DFT) and ab initio CBS-QB3 calculations over temperature range 700–1600 K. Thermochemistry and kinetics of three hydrogen atom abstractions have been studied. These reactions encounter energy barriers of 44.17–48.10 kcal mol−1 at CBS-QB3. Rate coefficients of the studied channels were evaluated from transition state theory (TST) with tunneling correction. From kinetic and thermodynamic perspectives, the most favorable process is H-atom abstraction from the Cα position, followed by Cμ, and then Cβ position. This order is partially different for the reaction of MePr with singlet (1Δg) O2 where H-atom abstraction from the Cμ atom is the most preferable pathway, followed by Cα position, then Cβ position. The atom in molecules (AIM) theory in critical point and natural bond orbital (NBO) analysis was used to explain the existence of covalent interactions." @default.
- W3112043886 created "2020-12-21" @default.
- W3112043886 creator A5019716356 @default.
- W3112043886 creator A5023246174 @default.
- W3112043886 creator A5060018502 @default.
- W3112043886 creator A5070833512 @default.
- W3112043886 creator A5087829626 @default.
- W3112043886 creator A5088340926 @default.
- W3112043886 date "2021-02-01" @default.
- W3112043886 modified "2023-09-26" @default.
- W3112043886 title "Structures, energetics, and kinetics of H-atom abstraction from methyl propionate by molecular oxygen: Ab initio and DFT investigations" @default.
- W3112043886 cites W1525748509 @default.
- W3112043886 cites W1963688013 @default.
- W3112043886 cites W1972295548 @default.
- W3112043886 cites W1974905356 @default.
- W3112043886 cites W1975308281 @default.
- W3112043886 cites W1977012521 @default.
- W3112043886 cites W1977708075 @default.
- W3112043886 cites W1981745234 @default.
- W3112043886 cites W1986666089 @default.
- W3112043886 cites W1989372425 @default.
- W3112043886 cites W1992173555 @default.
- W3112043886 cites W1998725642 @default.
- W3112043886 cites W2003286577 @default.
- W3112043886 cites W2004895258 @default.
- W3112043886 cites W2011254772 @default.
- W3112043886 cites W2023271753 @default.
- W3112043886 cites W2025396755 @default.
- W3112043886 cites W2035196826 @default.
- W3112043886 cites W2037930032 @default.
- W3112043886 cites W2038767330 @default.
- W3112043886 cites W2043816663 @default.
- W3112043886 cites W2044940178 @default.
- W3112043886 cites W2052573265 @default.
- W3112043886 cites W2057815662 @default.
- W3112043886 cites W2071692527 @default.
- W3112043886 cites W2072744061 @default.
- W3112043886 cites W2074546259 @default.
- W3112043886 cites W2077697538 @default.
- W3112043886 cites W2078949482 @default.
- W3112043886 cites W2086505034 @default.
- W3112043886 cites W2088902741 @default.
- W3112043886 cites W2089192463 @default.
- W3112043886 cites W2089962804 @default.
- W3112043886 cites W2090358425 @default.
- W3112043886 cites W2091043641 @default.
- W3112043886 cites W2092739739 @default.
- W3112043886 cites W2093474509 @default.
- W3112043886 cites W2093981928 @default.
- W3112043886 cites W2109492863 @default.
- W3112043886 cites W2137381808 @default.
- W3112043886 cites W2152591344 @default.
- W3112043886 cites W2157883438 @default.
- W3112043886 cites W2233122614 @default.
- W3112043886 cites W2329929473 @default.
- W3112043886 cites W2334101078 @default.
- W3112043886 cites W2528290666 @default.
- W3112043886 cites W2548604218 @default.
- W3112043886 cites W2565109781 @default.
- W3112043886 cites W2768013199 @default.
- W3112043886 cites W2779469165 @default.
- W3112043886 cites W2923305322 @default.
- W3112043886 cites W2930758965 @default.
- W3112043886 cites W2981775128 @default.
- W3112043886 cites W2981997082 @default.
- W3112043886 cites W3021276360 @default.
- W3112043886 cites W3046812891 @default.
- W3112043886 cites W4239250825 @default.
- W3112043886 doi "https://doi.org/10.1016/j.comptc.2020.113119" @default.
- W3112043886 hasPublicationYear "2021" @default.
- W3112043886 type Work @default.
- W3112043886 sameAs 3112043886 @default.
- W3112043886 citedByCount "11" @default.
- W3112043886 countsByYear W31120438862021 @default.
- W3112043886 countsByYear W31120438862022 @default.
- W3112043886 countsByYear W31120438862023 @default.
- W3112043886 crossrefType "journal-article" @default.
- W3112043886 hasAuthorship W3112043886A5019716356 @default.
- W3112043886 hasAuthorship W3112043886A5023246174 @default.
- W3112043886 hasAuthorship W3112043886A5060018502 @default.
- W3112043886 hasAuthorship W3112043886A5070833512 @default.
- W3112043886 hasAuthorship W3112043886A5087829626 @default.
- W3112043886 hasAuthorship W3112043886A5088340926 @default.
- W3112043886 hasConcept C121332964 @default.
- W3112043886 hasConcept C130188946 @default.
- W3112043886 hasConcept C147597530 @default.
- W3112043886 hasConcept C147789679 @default.
- W3112043886 hasConcept C148898269 @default.
- W3112043886 hasConcept C152365726 @default.
- W3112043886 hasConcept C178790620 @default.
- W3112043886 hasConcept C185592680 @default.
- W3112043886 hasConcept C2781442258 @default.
- W3112043886 hasConcept C29563950 @default.
- W3112043886 hasConcept C512968161 @default.
- W3112043886 hasConcept C57476982 @default.
- W3112043886 hasConcept C62520636 @default.
- W3112043886 hasConcept C81022585 @default.
- W3112043886 hasConcept C93391505 @default.