摘要
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/431G) and semiemipirical AM1, PM3. Conformation analysis has been carried out for compound E2. The conformation with minimum energy has been obtained, namely, twosided benzene rings twist 416°±05° 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.
出处
《发光学报》
EI
CAS
CSCD
北大核心
1998年第2期164-168,共5页
Chinese Journal of Luminescence
基金
国家自然科学基金