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用CNDO/2方法计算了近七十种含氮及含氧化合物的气相碱性。对脂肪胺、醇和醚,羰基化合物等系列,所得结果与实验值在次序上一致。讨论了这些化合物的气相碱性与分子中的电荷分布及电离势的关系。
The CNDO / 2 method was used to calculate the gas phase alkalinity of nearly seventy nitrogenous and oxygenated compounds. For fatty amines, alcohols and ethers, carbonyl compounds and other series, the results obtained and the experimental values in the same order. The relationship between the gas phase basicity of these compounds and the charge distribution and ionization potential in the molecule is discussed.