Matches in SemOpenAlex for { <https://semopenalex.org/work/W2005482149> ?p ?o ?g. }
- W2005482149 endingPage "13631" @default.
- W2005482149 startingPage "13624" @default.
- W2005482149 abstract "Thermodynamic and kinetic properties relating to hydrogen abstraction by methyl radical from various sites in polycyclic aromatic hydrocarbons (PAHs) have been investigated. The reaction enthalpies (298 K), barriers (0 K), and activation energies and pre-exponential factors (700-1100 K), have been calculated by means of density functional theory, specifically with B3-LYP/6-311G(d,p) geometries, followed by BMK/6-311+G(3df,2p) single-point energy calculations. For uncongested sites in the PAHs, a reasonable correlation is obtained between reactivities (as characterized by the reaction barriers) and reaction enthalpies. This is reflected in a Bell-Evans-Polanyi (BEP) relationship. However, for congested sites, abstraction is accompanied both by lower reaction enthalpies (due to relief of steric strain) and also by reduced reactivities (due to significantly increased steric hindrance effects in the transition structures), so that the BEP relationship does not hold. In addition, the reaction enthalpies and kinetic parameters for the series of linear acenes indicate that abstraction is more difficult from the central rings." @default.
- W2005482149 created "2016-06-24" @default.
- W2005482149 creator A5015934417 @default.
- W2005482149 creator A5023886720 @default.
- W2005482149 creator A5025020201 @default.
- W2005482149 creator A5056558829 @default.
- W2005482149 creator A5071451863 @default.
- W2005482149 creator A5074825778 @default.
- W2005482149 date "2006-11-30" @default.
- W2005482149 modified "2023-09-27" @default.
- W2005482149 title "Thermochemistry and Kinetics of Hydrogen Abstraction by Methyl Radical from Polycyclic Aromatic Hydrocarbons" @default.
- W2005482149 cites W11476871 @default.
- W2005482149 cites W1963839007 @default.
- W2005482149 cites W1964757248 @default.
- W2005482149 cites W1968398947 @default.
- W2005482149 cites W1969921866 @default.
- W2005482149 cites W1971275758 @default.
- W2005482149 cites W1973789984 @default.
- W2005482149 cites W1976056213 @default.
- W2005482149 cites W1976285507 @default.
- W2005482149 cites W1978607450 @default.
- W2005482149 cites W1979076992 @default.
- W2005482149 cites W1979850841 @default.
- W2005482149 cites W1982300119 @default.
- W2005482149 cites W1984768821 @default.
- W2005482149 cites W1985512347 @default.
- W2005482149 cites W1985696001 @default.
- W2005482149 cites W1986066027 @default.
- W2005482149 cites W1987481055 @default.
- W2005482149 cites W1996715630 @default.
- W2005482149 cites W1999120388 @default.
- W2005482149 cites W2001359264 @default.
- W2005482149 cites W2002243001 @default.
- W2005482149 cites W2006473133 @default.
- W2005482149 cites W2006968037 @default.
- W2005482149 cites W2007582143 @default.
- W2005482149 cites W2010809797 @default.
- W2005482149 cites W2019525373 @default.
- W2005482149 cites W2021970371 @default.
- W2005482149 cites W2023351868 @default.
- W2005482149 cites W2034740588 @default.
- W2005482149 cites W2035196826 @default.
- W2005482149 cites W2036016295 @default.
- W2005482149 cites W2036425667 @default.
- W2005482149 cites W2046545863 @default.
- W2005482149 cites W2051148391 @default.
- W2005482149 cites W2053234001 @default.
- W2005482149 cites W2058542560 @default.
- W2005482149 cites W2061778686 @default.
- W2005482149 cites W2062244899 @default.
- W2005482149 cites W2063659418 @default.
- W2005482149 cites W2065424643 @default.
- W2005482149 cites W2067474768 @default.
- W2005482149 cites W2069162832 @default.
- W2005482149 cites W2088902741 @default.
- W2005482149 cites W2089228231 @default.
- W2005482149 cites W2089414194 @default.
- W2005482149 cites W2103102214 @default.
- W2005482149 cites W2105859250 @default.
- W2005482149 cites W2108287022 @default.
- W2005482149 cites W2113938492 @default.
- W2005482149 cites W2129579634 @default.
- W2005482149 cites W2139653325 @default.
- W2005482149 cites W2143981217 @default.
- W2005482149 cites W2148284063 @default.
- W2005482149 cites W2953233558 @default.
- W2005482149 cites W48741544 @default.
- W2005482149 doi "https://doi.org/10.1021/jp065141n" @default.
- W2005482149 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/17165891" @default.
- W2005482149 hasPublicationYear "2006" @default.
- W2005482149 type Work @default.
- W2005482149 sameAs 2005482149 @default.
- W2005482149 citedByCount "37" @default.
- W2005482149 countsByYear W20054821492012 @default.
- W2005482149 countsByYear W20054821492013 @default.
- W2005482149 countsByYear W20054821492014 @default.
- W2005482149 countsByYear W20054821492015 @default.
- W2005482149 countsByYear W20054821492016 @default.
- W2005482149 countsByYear W20054821492017 @default.
- W2005482149 countsByYear W20054821492018 @default.
- W2005482149 countsByYear W20054821492019 @default.
- W2005482149 countsByYear W20054821492020 @default.
- W2005482149 countsByYear W20054821492021 @default.
- W2005482149 countsByYear W20054821492022 @default.
- W2005482149 crossrefType "journal-article" @default.
- W2005482149 hasAuthorship W2005482149A5015934417 @default.
- W2005482149 hasAuthorship W2005482149A5023886720 @default.
- W2005482149 hasAuthorship W2005482149A5025020201 @default.
- W2005482149 hasAuthorship W2005482149A5056558829 @default.
- W2005482149 hasAuthorship W2005482149A5071451863 @default.
- W2005482149 hasAuthorship W2005482149A5074825778 @default.
- W2005482149 hasConcept C121332964 @default.
- W2005482149 hasConcept C135889238 @default.
- W2005482149 hasConcept C147368240 @default.
- W2005482149 hasConcept C147597530 @default.
- W2005482149 hasConcept C147789679 @default.
- W2005482149 hasConcept C178790620 @default.
- W2005482149 hasConcept C185592680 @default.