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• W1796263111 endingPage "5065" @default.
• W1796263111 startingPage "5059" @default.
• W1796263111 abstract "We report density functional theory calculations that examine the chemical reactivity of the iso-CH2X–I and iso-CH2I–X (where X = Br or Cl) species with ethylene and their isomerization reactions. The carbenoid properties and isomerization reactions of these CH2X–Y species were compared to those found previously for the CH2X–X species (where X = I, Br or Cl). The chemical reactivity of the iso-CH2X–I and iso-CH2I–X species varies with the electronegativity of the X atom and the position of the X atom in the carbon–halogen–halogen moiety. In addition, the C–X–I or C–I–X bond angles and I–X bond lengths (which vary more than in the iso-CH2X–X species) also appear to influence the chemical reactivity of the iso-CH2X–I and iso-CH2I–X species. We briefly discuss the properties of these cyclopropanation and isomerization reactions and likely consequences for using different isopolyhalomethanes and other species as methylene transfer agents." @default.
• W1796263111 created "2016-06-24" @default.
• W1796263111 creator A5004415040 @default.
• W1796263111 creator A5086386273 @default.
• W1796263111 creator A5087674282 @default.
• W1796263111 date "2002-01-01" @default.
• W1796263111 modified "2023-10-03" @default.
• W1796263111 title "Density functional theory investigation of the reactions of CH₂Br–I, CH₂I–Br, CH₂Cl–I, and CH₂I–Cl isopolyhalomethanes with ethylene" @default.
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• W1796263111 doi "https://doi.org/10.1039/b204898c" @default.
• W1796263111 hasPublicationYear "2002" @default.
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