采用DFT/／B3LYP密度泛函方法，在6-31G基组下，对1，8-萘酰亚胺及其衍生物基态结构进行优化，并在此基础上研究其吸收光谱．计算结果表明：1，8-萘酰亚胺及其衍生物分子具有一定的刚性．强吸电子基和强供电子基的引入，有利于电子跃迁．无论引入供电子基还是吸电子基，均使分子的吸收光谱红移．对于相同的取代基来说，N位取代比4位取代对吸收光谱的影响更大．强供电子基的引人增强了分子的空穴注人能力，减弱了分子的电子注入能力，强吸电子基的作用正相反．酰胺基和芴基使分子的空穴注入能力增强，电子注入能力基本不变．%In this paper, 1,8-naphthalimide and its derivatives were studied by DFT//B3LYP density functional method with 6-31G basis set. The results show that： 1,8-naphthalimide molecule and its derivatives have certain rigidity. Introducing strong electron-donor and acceptor groups is conductive to electronic transitions in view of the increasing oscillator strength. Introducing strong electron-donor and acceptor groups makes absorption spectra red shift. For the same substituent, the N-substituted molecules have greater impact on the absorption spectrum than the 4-substituted molecules. The introduction of strong electron-donor group enhances the hole-injection ability of the molecule, but reduces electron-injection ability of the molecule. The introduction of strong electron-withdrawing group has opposite effect. Amide and Fluorene enhance hole-injection ability of the molecule but have nearly no effect on its electron-injection ability.
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