Matches in SemOpenAlex for { <https://semopenalex.org/work/W2073054045> ?p ?o ?g. }
Showing items 1 to 87 of
87
with 100 items per page.
- W2073054045 endingPage "1381" @default.
- W2073054045 startingPage "1373" @default.
- W2073054045 abstract "Abstract Gas‐phase anionic reactions X − + CH 3 SY (X, Y = F, Cl, Br, I) have been investigated at the level of B3LYP/6‐311+G (2 df , p ). Results show that the potential energy surface (PES) of gas‐phase reactions X − + CH 3 SY (X, Y = Cl, Br, I) has a quadruple‐well structure, indicating an addition–elimination (A–E) pathway. The fluorine behaves differently in many respects from the other halogens and the reactions F − + CH 3 SY (Y = F, Cl, Br, I) correspond to deprotonation instead of substitution. The gas‐phase reactions X − + CH 3 SF (X = Cl, Br, I), however, follow an A–E pathway other than the last two out going steps (COM2 and PR) that proceeds via a deprotonation. The polarizable continuum model (PCM) has been used to evaluate the solvent effects on the energetics of the reactions X − + CH 3 SY (X, Y = Cl, Br, I). The PES is predicted to be unimodal in the solvents of high polarity. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2007" @default.
- W2073054045 created "2016-06-24" @default.
- W2073054045 creator A5017871867 @default.
- W2073054045 creator A5071715017 @default.
- W2073054045 date "2006-12-13" @default.
- W2073054045 modified "2023-09-30" @default.
- W2073054045 title "Density functional theory study on the reactions of X− with CH3SY (X, Y = F, Cl, Br, I)" @default.
- W2073054045 cites W1963737263 @default.
- W2073054045 cites W1971590589 @default.
- W2073054045 cites W1975710523 @default.
- W2073054045 cites W1987585031 @default.
- W2073054045 cites W2011905526 @default.
- W2073054045 cites W2023271753 @default.
- W2073054045 cites W2039123182 @default.
- W2073054045 cites W2044490585 @default.
- W2073054045 cites W2058709850 @default.
- W2073054045 cites W2060371594 @default.
- W2073054045 cites W2092969761 @default.
- W2073054045 cites W2329093437 @default.
- W2073054045 cites W4256274639 @default.
- W2073054045 doi "https://doi.org/10.1002/qua.21271" @default.
- W2073054045 hasPublicationYear "2006" @default.
- W2073054045 type Work @default.
- W2073054045 sameAs 2073054045 @default.
- W2073054045 citedByCount "1" @default.
- W2073054045 crossrefType "journal-article" @default.
- W2073054045 hasAuthorship W2073054045A5017871867 @default.
- W2073054045 hasAuthorship W2073054045A5071715017 @default.
- W2073054045 hasConcept C118629725 @default.
- W2073054045 hasConcept C132439834 @default.
- W2073054045 hasConcept C139287275 @default.
- W2073054045 hasConcept C145148216 @default.
- W2073054045 hasConcept C147597530 @default.
- W2073054045 hasConcept C147789679 @default.
- W2073054045 hasConcept C152365726 @default.
- W2073054045 hasConcept C161790260 @default.
- W2073054045 hasConcept C178790620 @default.
- W2073054045 hasConcept C185592680 @default.
- W2073054045 hasConcept C2776122248 @default.
- W2073054045 hasConcept C2780263894 @default.
- W2073054045 hasConcept C2780471494 @default.
- W2073054045 hasConcept C3020013744 @default.
- W2073054045 hasConcept C32909587 @default.
- W2073054045 hasConcept C46062151 @default.
- W2073054045 hasConcept C506198293 @default.
- W2073054045 hasConcept C8010536 @default.
- W2073054045 hasConcept C89031862 @default.
- W2073054045 hasConceptScore W2073054045C118629725 @default.
- W2073054045 hasConceptScore W2073054045C132439834 @default.
- W2073054045 hasConceptScore W2073054045C139287275 @default.
- W2073054045 hasConceptScore W2073054045C145148216 @default.
- W2073054045 hasConceptScore W2073054045C147597530 @default.
- W2073054045 hasConceptScore W2073054045C147789679 @default.
- W2073054045 hasConceptScore W2073054045C152365726 @default.
- W2073054045 hasConceptScore W2073054045C161790260 @default.
- W2073054045 hasConceptScore W2073054045C178790620 @default.
- W2073054045 hasConceptScore W2073054045C185592680 @default.
- W2073054045 hasConceptScore W2073054045C2776122248 @default.
- W2073054045 hasConceptScore W2073054045C2780263894 @default.
- W2073054045 hasConceptScore W2073054045C2780471494 @default.
- W2073054045 hasConceptScore W2073054045C3020013744 @default.
- W2073054045 hasConceptScore W2073054045C32909587 @default.
- W2073054045 hasConceptScore W2073054045C46062151 @default.
- W2073054045 hasConceptScore W2073054045C506198293 @default.
- W2073054045 hasConceptScore W2073054045C8010536 @default.
- W2073054045 hasConceptScore W2073054045C89031862 @default.
- W2073054045 hasIssue "6" @default.
- W2073054045 hasLocation W20730540451 @default.
- W2073054045 hasOpenAccess W2073054045 @default.
- W2073054045 hasPrimaryLocation W20730540451 @default.
- W2073054045 hasRelatedWork W1982003591 @default.
- W2073054045 hasRelatedWork W2019251793 @default.
- W2073054045 hasRelatedWork W2073054045 @default.
- W2073054045 hasRelatedWork W2099605524 @default.
- W2073054045 hasRelatedWork W2595081186 @default.
- W2073054045 hasRelatedWork W2602498269 @default.
- W2073054045 hasRelatedWork W2897508566 @default.
- W2073054045 hasRelatedWork W3084366166 @default.
- W2073054045 hasRelatedWork W3137262054 @default.
- W2073054045 hasRelatedWork W4296197472 @default.
- W2073054045 hasVolume "107" @default.
- W2073054045 isParatext "false" @default.
- W2073054045 isRetracted "false" @default.
- W2073054045 magId "2073054045" @default.
- W2073054045 workType "article" @default.