6种稠环芳烃有机功能材料电子光谱的理论计算

稠环有机物是应用较广泛的有机光电材料,为对稠环芳烃同分异构物质的电子光谱进行分析,用从头计算ab initio HF方法和密度泛函B3LYP研究了萘、蒽、菲、并四苯、屈、并五苯的几何构型,用ZINDO/S方法对分子的电子光谱进行了计算.结果表明,分子主要键长和电子光谱的计算结果与实验数据比较接近,选用HF对此类化合物键长讨论更为适宜.6种稠环芳烃的最大吸收波长依次为Aλmax

Quantum chemistry calculation of electronic spectra of six condensed ring aromatic hydrocarbons functional material

The organic matter of thick ring employs the more extensive hydrocarbons functional material,Analyze for the electronic spectrum that constructs the material to condensed ring aromatic hydrocarbon and differentiation ab initio HF and density functional theory(DFT)calculations have been used to predict the geometry structure for the six molecule,they are naphthalene,anthracene,phenanthrenet、etracene、chrysene、pantacene.And their electronic spectra have been obtained by ZINDO/S method.The results showed that ab initio HF method was more suitable for the geometry structure optimization.the electronic spectra got from ZINDO/S method showed that the absorption wave number of the charged defects from HOMO to LUMO for the six molecule should be Aλmax