Matches in SemOpenAlex for { <https://semopenalex.org/work/W2017301510> ?p ?o ?g. }
Showing items 1 to 97 of
97
with 100 items per page.
- W2017301510 endingPage "838" @default.
- W2017301510 startingPage "833" @default.
- W2017301510 abstract "The reactions of HOCl + ClOx (x = 1−4) have been studied theoretically by ab initio quantum chemical and statistical mechanical methods. The structures of reactants, intermediates, products, and transition states were optimized at the MPW1PW91/6-311+G(3df,2p) level of theory, and the potential energy surface of each reaction was refined at the G2M and CCSD(T)/6-311+G(3df,2p) levels of theory. The most favorable reaction channels are predicted to be Cl-abstraction in HOCl + ClO with a barrier of 18.5 kcal/mol and H abstraction in HOCl + OClO with a barrier of 23.9 kcal/mol. In the HOCl + ClO3 reaction both processes can occur; the barriers of Cl and H abstraction are 16.4 and 17.1 kcal/mol, respectively. In the HOCl + ClO4 reaction, the H abstraction transition state lies below that of the reactants by 1.4 kcal/mol. The rate constants for all low barrier channels have been calculated in the temperature range 200−3000 K by statistical theory. In addition, the rate constant for the reverse of the HOCl + ClO reaction, Cl2O + OH → HOCl + ClO, has been predicted; the result is in good agreement with the bulk of available experimental data." @default.
- W2017301510 created "2016-06-24" @default.
- W2017301510 creator A5011722221 @default.
- W2017301510 creator A5045586496 @default.
- W2017301510 date "2009-11-03" @default.
- W2017301510 modified "2023-09-23" @default.
- W2017301510 title "Computational Studies on Metathetical and Redox Processes of HOCl in the Gas Phase: (II) Reactions with ClO<sub><i>x</i></sub> (<i>x</i> = 1−4)" @default.
- W2017301510 cites W1966840976 @default.
- W2017301510 cites W1988236879 @default.
- W2017301510 cites W1993077801 @default.
- W2017301510 cites W2001288995 @default.
- W2017301510 cites W2004827773 @default.
- W2017301510 cites W2006802384 @default.
- W2017301510 cites W2010721993 @default.
- W2017301510 cites W2019162898 @default.
- W2017301510 cites W2030695383 @default.
- W2017301510 cites W2031480132 @default.
- W2017301510 cites W2031856796 @default.
- W2017301510 cites W2032730785 @default.
- W2017301510 cites W2035196826 @default.
- W2017301510 cites W2036894437 @default.
- W2017301510 cites W2049029279 @default.
- W2017301510 cites W2059458242 @default.
- W2017301510 cites W2077446251 @default.
- W2017301510 cites W2078086290 @default.
- W2017301510 cites W2082917109 @default.
- W2017301510 cites W2085859623 @default.
- W2017301510 cites W2092850637 @default.
- W2017301510 cites W2094052604 @default.
- W2017301510 cites W78578633 @default.
- W2017301510 doi "https://doi.org/10.1021/jp908882b" @default.
- W2017301510 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/20070128" @default.
- W2017301510 hasPublicationYear "2009" @default.
- W2017301510 type Work @default.
- W2017301510 sameAs 2017301510 @default.
- W2017301510 citedByCount "4" @default.
- W2017301510 crossrefType "journal-article" @default.
- W2017301510 hasAuthorship W2017301510A5011722221 @default.
- W2017301510 hasAuthorship W2017301510A5045586496 @default.
- W2017301510 hasConcept C121332964 @default.
- W2017301510 hasConcept C125277925 @default.
- W2017301510 hasConcept C147597530 @default.
- W2017301510 hasConcept C147789679 @default.
- W2017301510 hasConcept C148898269 @default.
- W2017301510 hasConcept C152365726 @default.
- W2017301510 hasConcept C161790260 @default.
- W2017301510 hasConcept C178790620 @default.
- W2017301510 hasConcept C179104552 @default.
- W2017301510 hasConcept C183971685 @default.
- W2017301510 hasConcept C185592680 @default.
- W2017301510 hasConcept C2781442258 @default.
- W2017301510 hasConcept C32909587 @default.
- W2017301510 hasConcept C55904794 @default.
- W2017301510 hasConcept C57476982 @default.
- W2017301510 hasConcept C62520636 @default.
- W2017301510 hasConcept C89031862 @default.
- W2017301510 hasConcept C93391505 @default.
- W2017301510 hasConceptScore W2017301510C121332964 @default.
- W2017301510 hasConceptScore W2017301510C125277925 @default.
- W2017301510 hasConceptScore W2017301510C147597530 @default.
- W2017301510 hasConceptScore W2017301510C147789679 @default.
- W2017301510 hasConceptScore W2017301510C148898269 @default.
- W2017301510 hasConceptScore W2017301510C152365726 @default.
- W2017301510 hasConceptScore W2017301510C161790260 @default.
- W2017301510 hasConceptScore W2017301510C178790620 @default.
- W2017301510 hasConceptScore W2017301510C179104552 @default.
- W2017301510 hasConceptScore W2017301510C183971685 @default.
- W2017301510 hasConceptScore W2017301510C185592680 @default.
- W2017301510 hasConceptScore W2017301510C2781442258 @default.
- W2017301510 hasConceptScore W2017301510C32909587 @default.
- W2017301510 hasConceptScore W2017301510C55904794 @default.
- W2017301510 hasConceptScore W2017301510C57476982 @default.
- W2017301510 hasConceptScore W2017301510C62520636 @default.
- W2017301510 hasConceptScore W2017301510C89031862 @default.
- W2017301510 hasConceptScore W2017301510C93391505 @default.
- W2017301510 hasIssue "2" @default.
- W2017301510 hasLocation W20173015101 @default.
- W2017301510 hasLocation W20173015102 @default.
- W2017301510 hasOpenAccess W2017301510 @default.
- W2017301510 hasPrimaryLocation W20173015101 @default.
- W2017301510 hasRelatedWork W1976700847 @default.
- W2017301510 hasRelatedWork W2017301510 @default.
- W2017301510 hasRelatedWork W2034385147 @default.
- W2017301510 hasRelatedWork W2053322036 @default.
- W2017301510 hasRelatedWork W2057261183 @default.
- W2017301510 hasRelatedWork W2082637607 @default.
- W2017301510 hasRelatedWork W2088529315 @default.
- W2017301510 hasRelatedWork W2386029178 @default.
- W2017301510 hasRelatedWork W2902076415 @default.
- W2017301510 hasRelatedWork W1968063980 @default.
- W2017301510 hasVolume "114" @default.
- W2017301510 isParatext "false" @default.
- W2017301510 isRetracted "false" @default.
- W2017301510 magId "2017301510" @default.
- W2017301510 workType "article" @default.