1,8-萘酰亚胺及其衍生物的光谱性质的理论研究

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.强供电子基的引入增强了分子的空穴注入能力,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.

Theoretical studies on spectroscopic properties of 1,8-naphthalimide and its Derivatives

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.