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- W2327381330 abstract "A computational analysis of the charge distribution in halomethanes and their heavy analogues (MH4–nXn: M = C, Si, Ge, Sn, Pb; X = F, Cl, Br, I) as a function of n uncovers a previously unidentified saturation limit for fluorides when M ≠ C. We examine the electron densities obtained at the CCSD, MP2(full), B3PW91, and HF levels of theory for 80 molecules for four different basis sets. A previously observed substituent independent charge at F in fluoromethanes is shown to be a move toward saturation that is restricted by the low polarizability of C. This limitation fades into irrelevance for the more polarizable M central atoms such that a genuine F saturation is realized in those cases. A conceptual model leads to a function of the form [qM(n′) – qM(n)] = a[χA′ – χA] + b that links the electronegativities (χ) of incoming and leaving atoms (e.g., A′ = X and A = H for the halogenation of MH4–nXn) and the associated charge shift at M. We show that the phenomenon in which the charge at the central atom, qM, is itself independent of n (e.g., at carbon in CH4–nBrn) is best described as an “M-neutral substitution”—not saturation. Implications of the observed X saturation and M-neutral substitutions for larger organic and inorganic halogenated molecules and polymeric materials are identified." @default.
- W2327381330 created "2016-06-24" @default.
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- W2327381330 date "2011-07-18" @default.
- W2327381330 modified "2023-09-26" @default.
- W2327381330 title "Charge Saturation and Neutral Substitutions in Halomethanes and Their Group 14 Analogues" @default.
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- W2327381330 doi "https://doi.org/10.1021/jp204316h" @default.
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