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用HF和B3LYP方法计算了十八种脂肪胺的气相碱性,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、质子亲合能的关系。
The gas-phase alkalinity of 18 aliphatic amines was calculated by HF and B3LYP methods. The obtained results were in good agreement with the experimental values. The gas-phase properties of these compounds were also discussed. The charge distribution and ionization potentials, the proton affinity relationship.