Matches in SemOpenAlex for { <https://semopenalex.org/work/W2056556530> ?p ?o ?g. }
Showing items 1 to 86 of
86
with 100 items per page.
- W2056556530 endingPage "800" @default.
- W2056556530 startingPage "786" @default.
- W2056556530 abstract "Properties of the bond critical points, including the electron density and its Laplacian, and distances to bonded nuclei, for all species (reactants, transition states, and products) in the reactions of the hydroxyl radical with the series C 2 H n F 6−n n = 1–6 were calculated using Bader's atoms-in-molecules methodology. The electron density and its Laplacian at the bond critical points correlate with bond strength, as measured by bond dissociation energies. The positions of the bond critical points vary with the electronegativity of surrounding atoms. Charge development in the course of the reactions was monitored using Mulliken population analysis at the HF/6-31G(d), HF/6-311G(d,p)//HF/6-31G(d), MP2/6-311G(d,p)//HF/6-31G(d), and HF/6-311G(d,p)//MP2/6-31G(d,p) levels of theory, and natural population analysis and Bader population analysis at the highest common level of theory, MP2/6-311G(d,p)//HF/6-31G(d). In general, there is a buildup of charge in the transition states, concentrated near the reaction centre, which dissipates somewhat as the reaction proceeds to products. The description of charge transfer varies somewhat with the three methods. Key words: topological properties, atomic charges, charge development, reactions of the hydroxyl radical with fluorinated ethanes." @default.
- W2056556530 created "2016-06-24" @default.
- W2056556530 creator A5013311656 @default.
- W2056556530 creator A5061295554 @default.
- W2056556530 creator A5063980359 @default.
- W2056556530 date "1996-06-01" @default.
- W2056556530 modified "2023-10-17" @default.
- W2056556530 title "Topological properties of the electronic structures of the reactants, transition states, and products of the reactions of the hydroxyl radical with the series C<sub>2</sub>H<sub><i>n</i></sub>F<sub>6−<i>n</i></sub>, <i>n</i> = 1–6" @default.
- W2056556530 cites W1650728208 @default.
- W2056556530 cites W1979991289 @default.
- W2056556530 cites W1980617928 @default.
- W2056556530 cites W1995343598 @default.
- W2056556530 cites W1998998737 @default.
- W2056556530 cites W2000396938 @default.
- W2056556530 cites W2011504743 @default.
- W2056556530 cites W2014502036 @default.
- W2056556530 cites W2040892840 @default.
- W2056556530 cites W2051978556 @default.
- W2056556530 cites W2055437336 @default.
- W2056556530 cites W2081504104 @default.
- W2056556530 cites W2085901873 @default.
- W2056556530 cites W2094834295 @default.
- W2056556530 cites W2100648298 @default.
- W2056556530 cites W2115829136 @default.
- W2056556530 cites W2952268187 @default.
- W2056556530 doi "https://doi.org/10.1139/v96-087" @default.
- W2056556530 hasPublicationYear "1996" @default.
- W2056556530 type Work @default.
- W2056556530 sameAs 2056556530 @default.
- W2056556530 citedByCount "3" @default.
- W2056556530 crossrefType "journal-article" @default.
- W2056556530 hasAuthorship W2056556530A5013311656 @default.
- W2056556530 hasAuthorship W2056556530A5061295554 @default.
- W2056556530 hasAuthorship W2056556530A5063980359 @default.
- W2056556530 hasBestOaLocation W20565565301 @default.
- W2056556530 hasConcept C102931765 @default.
- W2056556530 hasConcept C144024400 @default.
- W2056556530 hasConcept C147597530 @default.
- W2056556530 hasConcept C147789679 @default.
- W2056556530 hasConcept C149923435 @default.
- W2056556530 hasConcept C152365726 @default.
- W2056556530 hasConcept C161790260 @default.
- W2056556530 hasConcept C177293861 @default.
- W2056556530 hasConcept C178213299 @default.
- W2056556530 hasConcept C178790620 @default.
- W2056556530 hasConcept C185592680 @default.
- W2056556530 hasConcept C2908647359 @default.
- W2056556530 hasConcept C62396407 @default.
- W2056556530 hasConcept C7214806 @default.
- W2056556530 hasConcept C89031862 @default.
- W2056556530 hasConceptScore W2056556530C102931765 @default.
- W2056556530 hasConceptScore W2056556530C144024400 @default.
- W2056556530 hasConceptScore W2056556530C147597530 @default.
- W2056556530 hasConceptScore W2056556530C147789679 @default.
- W2056556530 hasConceptScore W2056556530C149923435 @default.
- W2056556530 hasConceptScore W2056556530C152365726 @default.
- W2056556530 hasConceptScore W2056556530C161790260 @default.
- W2056556530 hasConceptScore W2056556530C177293861 @default.
- W2056556530 hasConceptScore W2056556530C178213299 @default.
- W2056556530 hasConceptScore W2056556530C178790620 @default.
- W2056556530 hasConceptScore W2056556530C185592680 @default.
- W2056556530 hasConceptScore W2056556530C2908647359 @default.
- W2056556530 hasConceptScore W2056556530C62396407 @default.
- W2056556530 hasConceptScore W2056556530C7214806 @default.
- W2056556530 hasConceptScore W2056556530C89031862 @default.
- W2056556530 hasIssue "6" @default.
- W2056556530 hasLocation W20565565301 @default.
- W2056556530 hasOpenAccess W2056556530 @default.
- W2056556530 hasPrimaryLocation W20565565301 @default.
- W2056556530 hasRelatedWork W1977657057 @default.
- W2056556530 hasRelatedWork W1991517446 @default.
- W2056556530 hasRelatedWork W2002208548 @default.
- W2056556530 hasRelatedWork W2008336174 @default.
- W2056556530 hasRelatedWork W2187782004 @default.
- W2056556530 hasRelatedWork W2378250891 @default.
- W2056556530 hasRelatedWork W2738585229 @default.
- W2056556530 hasRelatedWork W2944126878 @default.
- W2056556530 hasRelatedWork W3012188497 @default.
- W2056556530 hasRelatedWork W3049408659 @default.
- W2056556530 hasVolume "74" @default.
- W2056556530 isParatext "false" @default.
- W2056556530 isRetracted "false" @default.
- W2056556530 magId "2056556530" @default.
- W2056556530 workType "article" @default.