FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W1993159871> ?p ?o ?g. }

• W1993159871 endingPage "4496" @default.
• W1993159871 startingPage "4489" @default.
• W1993159871 abstract "The mechanism of propylene oxide isomerization, to yield four isomerization products, was calculated by the B3LYP/cc-pVDZ method. Coupled cluster CCSD(T) calculations for the reactant, products, transition states, and intermediates were carried out to estimate the activation energies. The vibrational frequencies, calculated using B3LYP method, were used to estimate transition state theory frequency factors. The potential energy profiles of the isomerization of propylene oxide to acetone, propanal, and allyl alcohol contain one transition state each, indicating that these reactions proceed via concerted mechanisms with simultaneous C−O bond rupture and 1,2- or 1,4-H-atom shift. The potential energy surface of the isomerization of propylene oxide to methyl vinyl ether contains three transition states and two intermediates. The initial step of the process is a C−C bond cleavage with a relatively low barrier. The first intermediate has a trans structure, and the second intermediate on the surface has a cis structure. The cis → trans isomerization is a key issue in the isomerization process. The last stage is a 1,4-H-atom shift. The rate constants calculated at the coupled cluster CCSD(T)/cc-pVDZ//B3LYP/cc-pVDZ level of the theory show a fair agreement with the experimental values." @default.
• W1993159871 created "2016-06-24" @default.
• W1993159871 creator A5015208085 @default.
• W1993159871 creator A5069135774 @default.
• W1993159871 date "2000-04-26" @default.
• W1993159871 modified "2023-09-23" @default.
• W1993159871 title "Isomerization of Propylene Oxide. Quantum Chemical Calculations and Kinetic Modeling" @default.
• W1993159871 cites W1987438158 @default.
• W1993159871 cites W1987891631 @default.
• W1993159871 cites W1993077801 @default.
• W1993159871 cites W1998162823 @default.
• W1993159871 cites W2004129339 @default.
• W1993159871 cites W2008023376 @default.
• W1993159871 cites W2022950330 @default.
• W1993159871 cites W2023271753 @default.
• W1993159871 cites W2027792848 @default.
• W1993159871 cites W2039173330 @default.
• W1993159871 cites W2039664517 @default.
• W1993159871 cites W2048316380 @default.
• W1993159871 cites W2057980421 @default.
• W1993159871 cites W2061169181 @default.
• W1993159871 cites W2070327185 @default.
• W1993159871 cites W2078647531 @default.
• W1993159871 cites W2080979509 @default.
• W1993159871 cites W2084550237 @default.
• W1993159871 cites W2118047751 @default.
• W1993159871 cites W2139998713 @default.
• W1993159871 cites W2143981217 @default.
• W1993159871 cites W2333348789 @default.
• W1993159871 cites W3004839883 @default.
• W1993159871 cites W4248234679 @default.
• W1993159871 doi "https://doi.org/10.1021/jp994485t" @default.
• W1993159871 hasPublicationYear "2000" @default.
• W1993159871 type Work @default.
• W1993159871 sameAs 1993159871 @default.
• W1993159871 citedByCount "27" @default.
• W1993159871 countsByYear W19931598712012 @default.
• W1993159871 countsByYear W19931598712015 @default.
• W1993159871 countsByYear W19931598712017 @default.
• W1993159871 countsByYear W19931598712018 @default.
• W1993159871 countsByYear W19931598712019 @default.
• W1993159871 countsByYear W19931598712020 @default.
• W1993159871 countsByYear W19931598712021 @default.
• W1993159871 countsByYear W19931598712022 @default.
• W1993159871 countsByYear W19931598712023 @default.
• W1993159871 crossrefType "journal-article" @default.
• W1993159871 hasAuthorship W1993159871A5015208085 @default.
• W1993159871 hasAuthorship W1993159871A5069135774 @default.
• W1993159871 hasConcept C121332964 @default.
• W1993159871 hasConcept C125277925 @default.
• W1993159871 hasConcept C126661725 @default.
• W1993159871 hasConcept C147597530 @default.
• W1993159871 hasConcept C147789679 @default.
• W1993159871 hasConcept C148898269 @default.
• W1993159871 hasConcept C152365726 @default.
• W1993159871 hasConcept C15920480 @default.
• W1993159871 hasConcept C161790260 @default.
• W1993159871 hasConcept C178790620 @default.
• W1993159871 hasConcept C18553476 @default.
• W1993159871 hasConcept C185592680 @default.
• W1993159871 hasConcept C2777505466 @default.
• W1993159871 hasConcept C2777801237 @default.
• W1993159871 hasConcept C32909587 @default.
• W1993159871 hasConcept C521977710 @default.
• W1993159871 hasConcept C57476982 @default.
• W1993159871 hasConcept C62520636 @default.
• W1993159871 hasConcept C75473681 @default.
• W1993159871 hasConcept C89031862 @default.
• W1993159871 hasConcept C93391505 @default.
• W1993159871 hasConceptScore W1993159871C121332964 @default.
• W1993159871 hasConceptScore W1993159871C125277925 @default.
• W1993159871 hasConceptScore W1993159871C126661725 @default.
• W1993159871 hasConceptScore W1993159871C147597530 @default.
• W1993159871 hasConceptScore W1993159871C147789679 @default.
• W1993159871 hasConceptScore W1993159871C148898269 @default.
• W1993159871 hasConceptScore W1993159871C152365726 @default.
• W1993159871 hasConceptScore W1993159871C15920480 @default.
• W1993159871 hasConceptScore W1993159871C161790260 @default.
• W1993159871 hasConceptScore W1993159871C178790620 @default.
• W1993159871 hasConceptScore W1993159871C18553476 @default.
• W1993159871 hasConceptScore W1993159871C185592680 @default.
• W1993159871 hasConceptScore W1993159871C2777505466 @default.
• W1993159871 hasConceptScore W1993159871C2777801237 @default.
• W1993159871 hasConceptScore W1993159871C32909587 @default.
• W1993159871 hasConceptScore W1993159871C521977710 @default.
• W1993159871 hasConceptScore W1993159871C57476982 @default.
• W1993159871 hasConceptScore W1993159871C62520636 @default.
• W1993159871 hasConceptScore W1993159871C75473681 @default.
• W1993159871 hasConceptScore W1993159871C89031862 @default.
• W1993159871 hasConceptScore W1993159871C93391505 @default.
• W1993159871 hasIssue "19" @default.
• W1993159871 hasLocation W19931598711 @default.
• W1993159871 hasOpenAccess W1993159871 @default.
• W1993159871 hasPrimaryLocation W19931598711 @default.
• W1993159871 hasRelatedWork W1976700847 @default.
• W1993159871 hasRelatedWork W1993159871 @default.
• W1993159871 hasRelatedWork W2010550511 @default.
• W1993159871 hasRelatedWork W2070333568 @default.

• next