几种多环芳烃化合物EL材料性质的量子化学研究

QUANTUM CHEMISTY STUDY ON PROPERTIES OFSEVERAL MULTIRING ARENE EL MATERIALS

采用从头算方法（ＲＨＦ／４－３１Ｇ）和半经验方法ＡＭ１，ＰＭ３对几种多环芳烃化合物电致发光（ＥＬ）材料的性质进行了理论研究．并对三联苯作了构象分析，找出能量最低的构象，即两侧苯环分别向里外各扭转４１．６°±０．５°．对各优化后的构型作振动分析，均未出现虚频率．在此基础上，采用ＲＨＦ／ＣＩＳ方法计算其电子光谱，并给出了化合物Ｅ２，Ｅ３电子光谱的波长λ与ＣＩＳ的组态数之间的关系．

his paper gives a theoretical study on several multiring arene electroluminescent (EL) materials. Their geometric configuratoins have been optimized by abinitio(RHF/431G) and semiemipirical AM1, PM3. Conformation analysis has been carried out for compound E2. The conformation with minimum energy has been obtained, namely, twosided benzene rings twist 416°±05° inwards and outwards respectively. For all optimal configurations, there is no imaginary frequence in vibrational anslysis. On this basis, the electronic spectra have been calculated by RHF/CIS. The relation between CIS configuration number and wave length λ of electronic spectra is also discussed. The calculation results are basically consistent with experimental values.