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- W2060989530 abstract "The dissociation of anions (CCl3−, CHCl2−, CH2Cl−, CBr3−, CHBr2−, CH2Br−) to carbene products (:CCl2, :CHCl, :CBr2, :CHBr, :CH2) was studied within the MNDO technique. Increments were added to the calculated energies to reproduce the experimental gas-phase values. The solvent effect was introduced within the point dipole model. The counter ion was simulated by the unity positive point charge. It is found that the reaction under consideration can occur only in solution. The increase in the solvent polarity and the substitution of the H atoms by Cl or Br accelerate the reaction. Interaction with the small counter ion may also accelerate the reaction, this effect depending on both the solvent polarity and the counter-ion size." @default.
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- W2060989530 date "1990-02-01" @default.
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- W2060989530 title "Calculation of thermochemical parameters for CHnX3−n−→: CHnX2−n+X−, n = 0,1 and 2, X = Cl and Br. MO study of solvent and counter-ion effects" @default.
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- W2060989530 doi "https://doi.org/10.1016/0166-1280(90)85128-a" @default.
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