脂肪族胺、醇、醚气相碱性的模型研究

以烷基极化效应指数(PEI)和分子中亲合原子的平衡电负性(XE)及亲合原子的Pauling电负性(X)为基本参数，研究了脂肪族胺、醇、醚的气相碱性(PA)的共同变化规律。结果表明，脂肪族胺、醇、醚的气相碱性可用下列通式来定量描述：PA(KJ/mol)=2468.6730+557.3172∑PEI-551.4261XE-1230.5770(∑PEI/XE)-111.5537X用上式预测了64种化合物的气相碱性，平均绝对相对误差仅为0.34%,预测值与文献值的偏差完全落在实验误差的范围内。

Study on the model of gas phase basicity for aliphatic amine, alcohol and ether

With the acid of polarizability effect index (PEI) of alkyl group, equilibrium electronegativity of affinity atom in molecules (XE) and Pauling electronegativity of affinity atom (X) the common rule of gas phase basicity (PA) for aliphatic amines, alcohols, ethers has been investigated. The results indicate that PA of aliphatic amines, alcohols, ethers can quantitatively be described as follows: PA (KJ/mol)=2468.6730+557.3172∑ PEI-551.4261 XE-1230.5770 (∑ PEI/XE)- 111.5537 X Based on this relation, the gas phase basicities of 64 aliphatic amines, alcohols, ethers are predicted with average absolute relative error ≤ 0.34%.