CNDO/2 calculation on gas-phase basicity of amines,alcohols and ethers |
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Authors: | Mo Feng-Kui Wang Zhi-Zhong Jiang Yuan-Sun |
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Abstract: | The gas-phase basicity of about seventy compounds containing N or O have been calculated by means of the CNDO/2 method. For alkylamines, alcohols, ethers and carbonyl compounds, computational results agree qualitatively with the experimental values. We have also discussed the relationships between gas-phase basicities and charge distributions and ionization potentials of these molecules. |
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