FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W1970847319> ?p ?o ?g. }

• W1970847319 endingPage "1775" @default.
• W1970847319 startingPage "1768" @default.
• W1970847319 abstract "In this work, we performed a quantum chemical B3LYP-DFT/6-31G** characterization of the geometries, vibrational frequencies, and relative energies of the various internal-rotation conformers of the title radicals and of the transition structures for the HOCH2CH2O → CH2OH + CH2O dissociation, thereby obtaining the first evidence for intramolecular hydrogen bonding in these molecules. For both the peroxy and oxy radicals, some of the equilibrium geometries were found to be stabilized by interactions between the hydroxy H and the (per)oxy O, lowering the energies by 1.5−2.5 kcal/mol, as confirmed by single point CCSD(T) calculations; it is concluded that thermalized populations at ambient temperatures should consist predominantly of the H-bonded rotamers. Furthermore, the hydrogen bond was found to persist in the transition state for dissociation of the H-bonded HOCH2CH2O rotamers, resulting in an energy barrier calculated to be only 10 kcal/mol, in excellent accord with recent experimental results. Based on the DFT characterizations and using advanced statistical energy partitioning theories, a Master Equation analysis was performed predicting that at 298 K and 1 atm, 38% of the HOCH2CH2O radicals formed in the atmospheric HOCH2CH2OO + NO reaction dissociate “promptly” before collisional stabilization; also, the rate constant of the thermal dissociation of HOCH2CH2O was theoretically evaluated at 2.1 × 105 s-1 at 298 K and 1 atm. These values, which are crucially dependent on the persistence of the H-bond during HOCH2CH2O dissociation, likewise compare favorably with recent experimental data. Isomerization of HOCH2CH2OO to OCH2CH2OOH was found to be of only minor importance to the oxidation of ethene. Theoretical results are also presented on the thermal dissociation of ethoxy and isopropoxy radicals." @default.
• W1970847319 created "2016-06-24" @default.
• W1970847319 creator A5029999911 @default.
• W1970847319 creator A5045737008 @default.
• W1970847319 date "1999-03-06" @default.
• W1970847319 modified "2023-10-17" @default.
• W1970847319 title "Theoretical Investigation of the Role of Intramolecular Hydrogen Bonding in β-Hydroxyethoxy and β-Hydroxyethylperoxy Radicals in the Tropospheric Oxidation of Ethene" @default.
• W1970847319 cites W1614232274 @default.
• W1970847319 cites W1965358169 @default.
• W1970847319 cites W1966265035 @default.
• W1970847319 cites W1969120116 @default.
• W1970847319 cites W1970549136 @default.
• W1970847319 cites W1975198340 @default.
• W1970847319 cites W1975423769 @default.
• W1970847319 cites W1979410678 @default.
• W1970847319 cites W1984768821 @default.
• W1970847319 cites W1993576660 @default.
• W1970847319 cites W2019182912 @default.
• W1970847319 cites W2023271753 @default.
• W1970847319 cites W2037604980 @default.
• W1970847319 cites W2053394963 @default.
• W1970847319 cites W2071799644 @default.
• W1970847319 cites W2092746874 @default.
• W1970847319 cites W2093204787 @default.
• W1970847319 cites W2129579634 @default.
• W1970847319 cites W2148941593 @default.
• W1970847319 cites W2165987614 @default.
• W1970847319 cites W2953133595 @default.
• W1970847319 cites W4243641205 @default.
• W1970847319 doi "https://doi.org/10.1021/jp9826930" @default.
• W1970847319 hasPublicationYear "1999" @default.
• W1970847319 type Work @default.
• W1970847319 sameAs 1970847319 @default.
• W1970847319 citedByCount "66" @default.
• W1970847319 countsByYear W19708473192012 @default.
• W1970847319 countsByYear W19708473192013 @default.
• W1970847319 countsByYear W19708473192014 @default.
• W1970847319 countsByYear W19708473192015 @default.
• W1970847319 countsByYear W19708473192016 @default.
• W1970847319 countsByYear W19708473192017 @default.
• W1970847319 countsByYear W19708473192018 @default.
• W1970847319 countsByYear W19708473192019 @default.
• W1970847319 countsByYear W19708473192020 @default.
• W1970847319 countsByYear W19708473192021 @default.
• W1970847319 countsByYear W19708473192022 @default.
• W1970847319 crossrefType "journal-article" @default.
• W1970847319 hasAuthorship W1970847319A5029999911 @default.
• W1970847319 hasAuthorship W1970847319A5045737008 @default.
• W1970847319 hasConcept C102931765 @default.
• W1970847319 hasConcept C121332964 @default.
• W1970847319 hasConcept C125277925 @default.
• W1970847319 hasConcept C126661725 @default.
• W1970847319 hasConcept C139066938 @default.
• W1970847319 hasConcept C147597530 @default.
• W1970847319 hasConcept C147789679 @default.
• W1970847319 hasConcept C148898269 @default.
• W1970847319 hasConcept C161790260 @default.
• W1970847319 hasConcept C178790620 @default.
• W1970847319 hasConcept C185592680 @default.
• W1970847319 hasConcept C18705241 @default.
• W1970847319 hasConcept C32909587 @default.
• W1970847319 hasConcept C57476982 @default.
• W1970847319 hasConcept C62396407 @default.
• W1970847319 hasConcept C62520636 @default.
• W1970847319 hasConcept C71240020 @default.
• W1970847319 hasConcept C75079739 @default.
• W1970847319 hasConcept C75473681 @default.
• W1970847319 hasConcept C89031862 @default.
• W1970847319 hasConcept C93391505 @default.
• W1970847319 hasConceptScore W1970847319C102931765 @default.
• W1970847319 hasConceptScore W1970847319C121332964 @default.
• W1970847319 hasConceptScore W1970847319C125277925 @default.
• W1970847319 hasConceptScore W1970847319C126661725 @default.
• W1970847319 hasConceptScore W1970847319C139066938 @default.
• W1970847319 hasConceptScore W1970847319C147597530 @default.
• W1970847319 hasConceptScore W1970847319C147789679 @default.
• W1970847319 hasConceptScore W1970847319C148898269 @default.
• W1970847319 hasConceptScore W1970847319C161790260 @default.
• W1970847319 hasConceptScore W1970847319C178790620 @default.
• W1970847319 hasConceptScore W1970847319C185592680 @default.
• W1970847319 hasConceptScore W1970847319C18705241 @default.
• W1970847319 hasConceptScore W1970847319C32909587 @default.
• W1970847319 hasConceptScore W1970847319C57476982 @default.
• W1970847319 hasConceptScore W1970847319C62396407 @default.
• W1970847319 hasConceptScore W1970847319C62520636 @default.
• W1970847319 hasConceptScore W1970847319C71240020 @default.
• W1970847319 hasConceptScore W1970847319C75079739 @default.
• W1970847319 hasConceptScore W1970847319C75473681 @default.
• W1970847319 hasConceptScore W1970847319C89031862 @default.
• W1970847319 hasConceptScore W1970847319C93391505 @default.
• W1970847319 hasIssue "12" @default.
• W1970847319 hasLocation W19708473191 @default.
• W1970847319 hasOpenAccess W1970847319 @default.
• W1970847319 hasPrimaryLocation W19708473191 @default.
• W1970847319 hasRelatedWork W1976700847 @default.
• W1970847319 hasRelatedWork W2012833582 @default.
• W1970847319 hasRelatedWork W2034385147 @default.
• W1970847319 hasRelatedWork W2070333568 @default.

• next