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中文摘要：
采用密度泛函理论方法，在B3LYP／6．31＋G（d）水平上研究了吡啶、N-烷基吡啶阳离子及其与若干阴离子（F^-，Cl^-，Br^-，NO^- 3，BF4）形成的离子对的稳定构型．计算结果表明：N-烷基吡啶阳离子的吡啶环与中性吡啶分子类似，具有芳香性，烷基对吡啶环结构影响不大；离子对中阴离子易出现在吡啶环上方以及C（5）-H或C（2）-H和N-甲基附近；阴、阳离子之间通常存在多重氢键，并且均有部分电荷转移；离子对的相互作用能随着N-烷基的增长而减小．
英文摘要：
The stable geometries of pyridine, N-alkylpyridinium cations, and the ion-pairs of N-alkylpyridinium cations with F^-,Cl^-,Br^-,NO^- 3 and BF4 have been investigated by performing density functional theory calculations at the B3LYP/6-31 ＋G（d） level. The calculated results indicate that the structure of the pyridine ring in N-alkylpyridinium cations is generally similar to that of the neutral pyridine molecule, i.e. the pyridine ring retains its aromaticity, and the N-alkyl side chain has little effect on the structures of the pyridine ring. It was also found that the anions were inclined to move to the vicinities of the C（5）--H fragment or between C（2）--H and N-methyl above the pyridinium ring in ionic liquids. There are always multiple H-bondings between the anion and cation with partial charge transfer. Furthermore, the longer the N-alkyl side chain is, the weaker the hydrogen bond between the cation and anion will be.
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