Matches in SemOpenAlex for { <https://semopenalex.org/work/W1983479167> ?p ?o ?g. }
- W1983479167 endingPage "19318" @default.
- W1983479167 startingPage "19318" @default.
- W1983479167 abstract "The C-H bond dissociation processes of n-hexane and isohexane involve 23 and 13 conformational structures, respectively in the parent molecules and 14-45 conformational structures in each of the seven isomeric products that we studied. Here we use the recently developed multi-structural (MS) thermodynamics method and CCSD(T)-F12a/jul-cc-pVTZ//M06-2X/6-311+G(2df,2p) potential energy surfaces to calculate the enthalpy, entropy, and heat capacity of n-hexane, isohexane, and seven of the possible radical products of dissociation of C-H bonds. We compare our calculations with the limited experimental data and with values obtained by group additivity fits used to extend the experimental data. This work shows that using the MS method involving a full set of structural isomers with density functional geometries, scaled density functional frequencies, and coupled cluster single-point energies can predict thermodynamic functions of complex molecules and bond dissociation reactions with chemical accuracy. The method should be useful to obtain thermodynamic data for complex molecules for which such data has not been measured and to obtain thermodynamic data at temperatures outside the temperature range where measurements are available." @default.
- W1983479167 created "2016-06-24" @default.
- W1983479167 creator A5046558488 @default.
- W1983479167 creator A5052398189 @default.
- W1983479167 creator A5061717048 @default.
- W1983479167 date "2011-01-01" @default.
- W1983479167 modified "2023-09-23" @default.
- W1983479167 title "Multi-structural thermodynamics of C–H bond dissociation in hexane and isohexane yielding seven isomeric hexyl radicals" @default.
- W1983479167 cites W1964242079 @default.
- W1983479167 cites W1971275758 @default.
- W1983479167 cites W1975775363 @default.
- W1983479167 cites W1981773110 @default.
- W1983479167 cites W1993614628 @default.
- W1983479167 cites W1998970054 @default.
- W1983479167 cites W2000193505 @default.
- W1983479167 cites W2002116049 @default.
- W1983479167 cites W2009846017 @default.
- W1983479167 cites W2018476564 @default.
- W1983479167 cites W2024734227 @default.
- W1983479167 cites W2029242047 @default.
- W1983479167 cites W2033638126 @default.
- W1983479167 cites W2050952634 @default.
- W1983479167 cites W2064859096 @default.
- W1983479167 cites W2077528747 @default.
- W1983479167 cites W2077936738 @default.
- W1983479167 cites W2086063159 @default.
- W1983479167 cites W2092930273 @default.
- W1983479167 cites W2111943812 @default.
- W1983479167 cites W2132973398 @default.
- W1983479167 cites W2136665826 @default.
- W1983479167 cites W2150697053 @default.
- W1983479167 cites W2164318957 @default.
- W1983479167 cites W2953350414 @default.
- W1983479167 doi "https://doi.org/10.1039/c1cp21829h" @default.
- W1983479167 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/21984114" @default.
- W1983479167 hasPublicationYear "2011" @default.
- W1983479167 type Work @default.
- W1983479167 sameAs 1983479167 @default.
- W1983479167 citedByCount "29" @default.
- W1983479167 countsByYear W19834791672012 @default.
- W1983479167 countsByYear W19834791672013 @default.
- W1983479167 countsByYear W19834791672014 @default.
- W1983479167 countsByYear W19834791672015 @default.
- W1983479167 countsByYear W19834791672016 @default.
- W1983479167 countsByYear W19834791672017 @default.
- W1983479167 countsByYear W19834791672018 @default.
- W1983479167 countsByYear W19834791672019 @default.
- W1983479167 countsByYear W19834791672020 @default.
- W1983479167 countsByYear W19834791672021 @default.
- W1983479167 countsByYear W19834791672022 @default.
- W1983479167 countsByYear W19834791672023 @default.
- W1983479167 crossrefType "journal-article" @default.
- W1983479167 hasAuthorship W1983479167A5046558488 @default.
- W1983479167 hasAuthorship W1983479167A5052398189 @default.
- W1983479167 hasAuthorship W1983479167A5061717048 @default.
- W1983479167 hasConcept C102931765 @default.
- W1983479167 hasConcept C121332964 @default.
- W1983479167 hasConcept C134306372 @default.
- W1983479167 hasConcept C147368240 @default.
- W1983479167 hasConcept C147597530 @default.
- W1983479167 hasConcept C147789679 @default.
- W1983479167 hasConcept C178790620 @default.
- W1983479167 hasConcept C185592680 @default.
- W1983479167 hasConcept C2777077568 @default.
- W1983479167 hasConcept C3288061 @default.
- W1983479167 hasConcept C32909587 @default.
- W1983479167 hasConcept C33923547 @default.
- W1983479167 hasConcept C38803922 @default.
- W1983479167 hasConcept C60205243 @default.
- W1983479167 hasConcept C62396407 @default.
- W1983479167 hasConcept C97355855 @default.
- W1983479167 hasConceptScore W1983479167C102931765 @default.
- W1983479167 hasConceptScore W1983479167C121332964 @default.
- W1983479167 hasConceptScore W1983479167C134306372 @default.
- W1983479167 hasConceptScore W1983479167C147368240 @default.
- W1983479167 hasConceptScore W1983479167C147597530 @default.
- W1983479167 hasConceptScore W1983479167C147789679 @default.
- W1983479167 hasConceptScore W1983479167C178790620 @default.
- W1983479167 hasConceptScore W1983479167C185592680 @default.
- W1983479167 hasConceptScore W1983479167C2777077568 @default.
- W1983479167 hasConceptScore W1983479167C3288061 @default.
- W1983479167 hasConceptScore W1983479167C32909587 @default.
- W1983479167 hasConceptScore W1983479167C33923547 @default.
- W1983479167 hasConceptScore W1983479167C38803922 @default.
- W1983479167 hasConceptScore W1983479167C60205243 @default.
- W1983479167 hasConceptScore W1983479167C62396407 @default.
- W1983479167 hasConceptScore W1983479167C97355855 @default.
- W1983479167 hasIssue "43" @default.
- W1983479167 hasLocation W19834791671 @default.
- W1983479167 hasLocation W19834791672 @default.
- W1983479167 hasOpenAccess W1983479167 @default.
- W1983479167 hasPrimaryLocation W19834791671 @default.
- W1983479167 hasRelatedWork W1982803703 @default.
- W1983479167 hasRelatedWork W1983479167 @default.
- W1983479167 hasRelatedWork W2010042295 @default.
- W1983479167 hasRelatedWork W2084541514 @default.
- W1983479167 hasRelatedWork W2127767237 @default.
- W1983479167 hasRelatedWork W2386285247 @default.