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为寻找可能的具有特殊性能的新型苯并噁唑类分子材料 ,在取得对 2 β 萘基苯并唑分子进行实验研究和理论分析结果一致的基础上 ,设计了一系列新型氮杂目标分子 ,用Hyperchem程序中的分子力学MM +方法对分子进行了优化 ,得到平面共轭几何构型 .用PPP SCF CI方法 ,对设计分子的电子结构进行了较为详细的探究 .结果表明 ,分子体系π电子总能量随氮杂原子引入数量呈线性下降 .在苯并唑环与萘环引入单氮杂原子后 ,FMO能级差显示相反效应 .多氮杂原子引入不同位置后 ,FMO能级差极值点两极分化 ,至 5氮杂化达到极限 .结合其它电子结构信息 ,最终筛选出一些特性材料分子
In order to search for new benzoxazole-like molecular materials with special properties, a series of novel aza-target molecules were designed on the basis of the experimental results and theoretical analysis of 2-naphthylbenzazole molecules. , The molecule is optimized by using the molecular mechanics MM + method in Hyperchem program to obtain the plane conjugate geometry.The electronic structure of the designed molecule is investigated in detail using PPP SCF CI method.The results show that the molecular system π The total electron energy decreases linearly with the number of introduced nitrogen heteroatoms.The FMO level difference shows the opposite effect after the introduction of monoazo heteroatoms on the benzoxazole ring and the naphthalene ring.When the polyazo atom is introduced into different positions, Point polarization, to 5 aza hybrid limit, combined with other electronic structure information, the final screen out some of the characteristics of the material molecules