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• W2316288105 endingPage "4223" @default.
• W2316288105 startingPage "4220" @default.
• W2316288105 abstract "Density functional calculations (B3LYP/6-31G(d)) are presented for the anion and radical of the mono-carbon carboranes, CBnHn+1, n = 4, 9, 11. The CB4H5-, CB9H10-, and CB11H12- anions, which are isoelectronic with the closo-dicarba species C2B3H5, C2B8H10, and C2B10H12, are predicted to have significant ionization potentials (2.88, 4.36, and 5.19 eV). The recently reported synthesis of the permethyl derivative of the CB11H12 radical is remarkable in view of the large predicted ionization potential of the CB11Me12- anion (4.32 eV). All calculated properties are consistent with the removal of an electron from a cage-bonding orbital with significant unpaired spin density on the boron opposite the carbon vertex." @default.
• W2316288105 created "2016-06-24" @default.
• W2316288105 creator A5042558079 @default.
• W2316288105 date "1997-05-01" @default.
• W2316288105 modified "2023-09-29" @default.
• W2316288105 title "Computed Properties of the CB₉H₁₀ and CB₁₁H₁₂ Free Radicals" @default.
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• W2316288105 doi "https://doi.org/10.1021/ja964328x" @default.
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