Matches in SemOpenAlex for { <https://semopenalex.org/work/W2313807534> ?p ?o ?g. }
- W2313807534 endingPage "1963" @default.
- W2313807534 startingPage "1948" @default.
- W2313807534 abstract "CX (X = F, Cl, Br, I) and CE bonding (E = O, S, Se, Te) was investigated for a test set of 168 molecules using the local CX and CE stretching force constants ka calculated at the M06-2X/cc-pVTZ level of theory. The stretching force constants were used to derive a relative bond strength order (RBSO) parameter n. As alternative bond strength descriptors, bond dissociation energies (BDE) were calculated at the G3 level or at the two-component NESC (normalized elimination of the small component)/CCSD(T) level of theory for molecules with X = Br, I or E = Se, Te. RBSO values reveal that both bond lengths and BDE values are less useful when a quantification of the bond strength is needed. CX double bonds can be realized for Br- or I-substituted carbenium ions where as suitable reference the double bond of the corresponding formaldehyde homologue is used. A triple bond cannot be realized in this way as the diatomic CX+ ions with a limited π-donor capacity for X are just double-bonded. The stability of halonium ions increases with the atomic number of X, which is reflected by a strengthening of the fractional (electron-deficient) CX bonds. An additional stability increase of up to 25 kcal/mol (X = I) is obtained when the X+ ion can form a bridged halonium ion with ethene such that a more efficient 2-electron–3-center bonding situation is created." @default.
- W2313807534 created "2016-06-24" @default.
- W2313807534 creator A5049447118 @default.
- W2313807534 creator A5085516115 @default.
- W2313807534 creator A5086719383 @default.
- W2313807534 date "2014-03-04" @default.
- W2313807534 modified "2023-09-29" @default.
- W2313807534 title "Quantitative Assessment of the Multiplicity of Carbon–Halogen Bonds: Carbenium and Halonium Ions with F, Cl, Br, and I" @default.
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