２－羟基－１－萘醛缩苯胺类希夫碱是一类重要的有机化合物．采用有限场ＦＦ／ＰＭ３方法，针对２－羟基－１－萘醛缩苯胺类希夫碱类化合物的非线性光学性质进行理论研究．结果表明：该类化合物具有良好的非线性光学性质，尤其是三阶性质．当Ｒ＝ｍ－ＣＨ３时，具有内氢键的２－羟基－１－萘醛缩苯胺第一超极化率最大 Schiff base of 2-hydroxy-1-naphthylalanilide is an important class of organic compounds. The nonlinear optical properties of 2-hydroxy-1-naphthaldehyde anilide schiff bases have been investigated theoretically using finite field FF / PM3 method. The results show that the compounds have good nonlinear optical properties, especially the third-order properties. When R = m-CH3, the first hyperpolarizability of 2-hydroxy-1-naphthaldehyde anilide with internal hydrogen bonds is the largest