Matches in SemOpenAlex for { <https://semopenalex.org/work/W1995447922> ?p ?o ?g. }
Showing items 1 to 97 of
97
with 100 items per page.
- W1995447922 endingPage "898" @default.
- W1995447922 startingPage "891" @default.
- W1995447922 abstract "The kinetics of the reaction of ethyl and β-chloroethyl radicals with HBr have been investigated under pseudo-first-order conditions in a heatable tubular reactor. The pressure-independent rate constants determined were fitted to the following Arrhenius expression (error limits stated are 1σ+Student's t values, units in cm3 molecule-1 s-1): k(C2H5)=(1.87±0.14)×10-12 exp[+(3.7±0.2) kJ mol-1/RT] and k(β-C2H4Cl)=(5.7±1.6)×10-13 exp[+(2.2±0.8) kJ mol-1/RT]. The kinetic data were used in a second-law procedure to calculate the entropy and enthalpy of formation values for the radicals studied at 298 K (entropy in J K-1 mol-1 and enthalpy in kJ mol-1): 244±6, 120.7±2.1 (C2H5) and 271±7, 93.0±2.4 (β-C2H4Cl). The enthalpy of formation values of chloroethyl radicals were used in group additivity calculations to obtain ΔfH298° values for six monochlorinated propyl and butyl radical isomers. Extensive abinitio molecular orbital calculations at the MP4/6-311G(d,p) level were used to determine all bond energies in monochlorinated ethane and propane, and in dichlorinated ethane molecules. The global minimum structures of open- and closed-shell species needed for calculations were determined at the MP2/6-31G(d,p) level. The calculated values are in close agreement with experimentally determined bond enthalpies. The calculations show a significant effect of chlorine atom(s) on the structure of chlorinated free radicals and on the bond energies of chlorinated molecules." @default.
- W1995447922 created "2016-06-24" @default.
- W1995447922 creator A5088381925 @default.
- W1995447922 date "1998-01-01" @default.
- W1995447922 modified "2023-10-17" @default.
- W1995447922 title "Kinetics and thermochemistry of the R+HBr⇄RH+Br (R=C2H5 or β-C2H4Cl) equilibrium An ab initio study of the bond energies in partly chlorinated ethanes and propanes" @default.
- W1995447922 cites W1700599447 @default.
- W1995447922 cites W175618805 @default.
- W1995447922 cites W1968559520 @default.
- W1995447922 cites W1976848133 @default.
- W1995447922 cites W1984854323 @default.
- W1995447922 cites W1987009777 @default.
- W1995447922 cites W1988032818 @default.
- W1995447922 cites W2005282835 @default.
- W1995447922 cites W2006556902 @default.
- W1995447922 cites W2013957547 @default.
- W1995447922 cites W2029242047 @default.
- W1995447922 cites W2032439502 @default.
- W1995447922 cites W2040502491 @default.
- W1995447922 cites W2052196012 @default.
- W1995447922 cites W2052536213 @default.
- W1995447922 cites W2052648988 @default.
- W1995447922 cites W2077472971 @default.
- W1995447922 cites W2079875986 @default.
- W1995447922 cites W2131210032 @default.
- W1995447922 cites W2145274466 @default.
- W1995447922 cites W2463299662 @default.
- W1995447922 cites W2950044471 @default.
- W1995447922 cites W2993306083 @default.
- W1995447922 cites W324203819 @default.
- W1995447922 doi "https://doi.org/10.1039/a706440c" @default.
- W1995447922 hasPublicationYear "1998" @default.
- W1995447922 type Work @default.
- W1995447922 sameAs 1995447922 @default.
- W1995447922 citedByCount "27" @default.
- W1995447922 countsByYear W19954479222012 @default.
- W1995447922 countsByYear W19954479222013 @default.
- W1995447922 countsByYear W19954479222015 @default.
- W1995447922 countsByYear W19954479222017 @default.
- W1995447922 countsByYear W19954479222019 @default.
- W1995447922 countsByYear W19954479222022 @default.
- W1995447922 countsByYear W19954479222023 @default.
- W1995447922 crossrefType "journal-article" @default.
- W1995447922 hasAuthorship W1995447922A5088381925 @default.
- W1995447922 hasConcept C121332964 @default.
- W1995447922 hasConcept C122032599 @default.
- W1995447922 hasConcept C139066938 @default.
- W1995447922 hasConcept C147368240 @default.
- W1995447922 hasConcept C147597530 @default.
- W1995447922 hasConcept C147789679 @default.
- W1995447922 hasConcept C178790620 @default.
- W1995447922 hasConcept C185592680 @default.
- W1995447922 hasConcept C193547582 @default.
- W1995447922 hasConcept C2781442258 @default.
- W1995447922 hasConcept C29563950 @default.
- W1995447922 hasConcept C3288061 @default.
- W1995447922 hasConcept C32909587 @default.
- W1995447922 hasConcept C86183883 @default.
- W1995447922 hasConcept C95121573 @default.
- W1995447922 hasConcept C97355855 @default.
- W1995447922 hasConceptScore W1995447922C121332964 @default.
- W1995447922 hasConceptScore W1995447922C122032599 @default.
- W1995447922 hasConceptScore W1995447922C139066938 @default.
- W1995447922 hasConceptScore W1995447922C147368240 @default.
- W1995447922 hasConceptScore W1995447922C147597530 @default.
- W1995447922 hasConceptScore W1995447922C147789679 @default.
- W1995447922 hasConceptScore W1995447922C178790620 @default.
- W1995447922 hasConceptScore W1995447922C185592680 @default.
- W1995447922 hasConceptScore W1995447922C193547582 @default.
- W1995447922 hasConceptScore W1995447922C2781442258 @default.
- W1995447922 hasConceptScore W1995447922C29563950 @default.
- W1995447922 hasConceptScore W1995447922C3288061 @default.
- W1995447922 hasConceptScore W1995447922C32909587 @default.
- W1995447922 hasConceptScore W1995447922C86183883 @default.
- W1995447922 hasConceptScore W1995447922C95121573 @default.
- W1995447922 hasConceptScore W1995447922C97355855 @default.
- W1995447922 hasIssue "7" @default.
- W1995447922 hasLocation W19954479221 @default.
- W1995447922 hasOpenAccess W1995447922 @default.
- W1995447922 hasPrimaryLocation W19954479221 @default.
- W1995447922 hasRelatedWork W1983845514 @default.
- W1995447922 hasRelatedWork W1991066515 @default.
- W1995447922 hasRelatedWork W1995447922 @default.
- W1995447922 hasRelatedWork W2009461616 @default.
- W1995447922 hasRelatedWork W2054385892 @default.
- W1995447922 hasRelatedWork W2089113400 @default.
- W1995447922 hasRelatedWork W2091589847 @default.
- W1995447922 hasRelatedWork W2123326387 @default.
- W1995447922 hasRelatedWork W2888441673 @default.
- W1995447922 hasRelatedWork W4313015607 @default.
- W1995447922 hasVolume "94" @default.
- W1995447922 isParatext "false" @default.
- W1995447922 isRetracted "false" @default.
- W1995447922 magId "1995447922" @default.
- W1995447922 workType "article" @default.