Matches in SemOpenAlex for { <https://semopenalex.org/work/W2090168109> ?p ?o ?g. }
Showing items 1 to 95 of
95
with 100 items per page.
- W2090168109 abstract "Abstract The reaction of O(3P) with propene on the triplet potential energy surface is investigated using the unrestricted second-order Moller–Plesset perturbation (UMP2) and QCISD(T)/6-311++G(3df,2p) level methods. The calculational results indicate that the initial step of the reaction consists of an attachment of the electrophilic O(3P) atom to both the carbon atoms of the double bond to form lower-energy intermediates IM1 and IM2. Among all these reaction channels the formation of CH2C(O)H+CH3 from IM2 is the dominant one and the products of CH3COCH2+H from IM2 and CH3CHC(O)H+H from IM1 are the secondary ones. The conventional transition state calculations are carried out with Wigner’s tunneling correction at 298–500 K. The rate constants and activation energy calculated at the QCISD(T)/6-311++G(3df,2p) level within the range of temperature 298–500 K are in good agreement with the experimental values." @default.
- W2090168109 created "2016-06-24" @default.
- W2090168109 creator A5002066120 @default.
- W2090168109 creator A5047989974 @default.
- W2090168109 creator A5073086622 @default.
- W2090168109 date "2007-03-01" @default.
- W2090168109 modified "2023-10-18" @default.
- W2090168109 title "An ab initio dynamics study on the reaction of O(3P) with CH3CHCH2 (1A′)" @default.
- W2090168109 cites W1655304503 @default.
- W2090168109 cites W1966899764 @default.
- W2090168109 cites W1982201970 @default.
- W2090168109 cites W1992331778 @default.
- W2090168109 cites W2000351105 @default.
- W2090168109 cites W2014767176 @default.
- W2090168109 cites W2036973973 @default.
- W2090168109 cites W2044940178 @default.
- W2090168109 cites W2064585315 @default.
- W2090168109 cites W2066340558 @default.
- W2090168109 cites W2069006374 @default.
- W2090168109 cites W2075118469 @default.
- W2090168109 cites W2076080596 @default.
- W2090168109 cites W2128323854 @default.
- W2090168109 cites W2134243099 @default.
- W2090168109 cites W2314739179 @default.
- W2090168109 cites W2327281836 @default.
- W2090168109 cites W2331567884 @default.
- W2090168109 cites W4248395627 @default.
- W2090168109 doi "https://doi.org/10.1016/j.theochem.2006.11.014" @default.
- W2090168109 hasPublicationYear "2007" @default.
- W2090168109 type Work @default.
- W2090168109 sameAs 2090168109 @default.
- W2090168109 citedByCount "8" @default.
- W2090168109 countsByYear W20901681092012 @default.
- W2090168109 countsByYear W20901681092014 @default.
- W2090168109 countsByYear W20901681092015 @default.
- W2090168109 countsByYear W20901681092020 @default.
- W2090168109 crossrefType "journal-article" @default.
- W2090168109 hasAuthorship W2090168109A5002066120 @default.
- W2090168109 hasAuthorship W2090168109A5047989974 @default.
- W2090168109 hasAuthorship W2090168109A5073086622 @default.
- W2090168109 hasConcept C121332964 @default.
- W2090168109 hasConcept C125277925 @default.
- W2090168109 hasConcept C147597530 @default.
- W2090168109 hasConcept C147789679 @default.
- W2090168109 hasConcept C148898269 @default.
- W2090168109 hasConcept C149635348 @default.
- W2090168109 hasConcept C161790260 @default.
- W2090168109 hasConcept C174256460 @default.
- W2090168109 hasConcept C178790620 @default.
- W2090168109 hasConcept C184779094 @default.
- W2090168109 hasConcept C185592680 @default.
- W2090168109 hasConcept C2777954637 @default.
- W2090168109 hasConcept C2781442258 @default.
- W2090168109 hasConcept C41008148 @default.
- W2090168109 hasConcept C50027330 @default.
- W2090168109 hasConcept C58312451 @default.
- W2090168109 hasConcept C62520636 @default.
- W2090168109 hasConcept C68381374 @default.
- W2090168109 hasConcept C93391505 @default.
- W2090168109 hasConceptScore W2090168109C121332964 @default.
- W2090168109 hasConceptScore W2090168109C125277925 @default.
- W2090168109 hasConceptScore W2090168109C147597530 @default.
- W2090168109 hasConceptScore W2090168109C147789679 @default.
- W2090168109 hasConceptScore W2090168109C148898269 @default.
- W2090168109 hasConceptScore W2090168109C149635348 @default.
- W2090168109 hasConceptScore W2090168109C161790260 @default.
- W2090168109 hasConceptScore W2090168109C174256460 @default.
- W2090168109 hasConceptScore W2090168109C178790620 @default.
- W2090168109 hasConceptScore W2090168109C184779094 @default.
- W2090168109 hasConceptScore W2090168109C185592680 @default.
- W2090168109 hasConceptScore W2090168109C2777954637 @default.
- W2090168109 hasConceptScore W2090168109C2781442258 @default.
- W2090168109 hasConceptScore W2090168109C41008148 @default.
- W2090168109 hasConceptScore W2090168109C50027330 @default.
- W2090168109 hasConceptScore W2090168109C58312451 @default.
- W2090168109 hasConceptScore W2090168109C62520636 @default.
- W2090168109 hasConceptScore W2090168109C68381374 @default.
- W2090168109 hasConceptScore W2090168109C93391505 @default.
- W2090168109 hasLocation W20901681091 @default.
- W2090168109 hasOpenAccess W2090168109 @default.
- W2090168109 hasPrimaryLocation W20901681091 @default.
- W2090168109 hasRelatedWork W1994111383 @default.
- W2090168109 hasRelatedWork W2030862399 @default.
- W2090168109 hasRelatedWork W2035488158 @default.
- W2090168109 hasRelatedWork W2039722015 @default.
- W2090168109 hasRelatedWork W2059831734 @default.
- W2090168109 hasRelatedWork W2949813971 @default.
- W2090168109 hasRelatedWork W2951375394 @default.
- W2090168109 hasRelatedWork W2981874191 @default.
- W2090168109 hasRelatedWork W3194904928 @default.
- W2090168109 hasRelatedWork W2514484243 @default.
- W2090168109 isParatext "false" @default.
- W2090168109 isRetracted "false" @default.
- W2090168109 magId "2090168109" @default.
- W2090168109 workType "article" @default.