两种不同位置取代的对硝基苯乙烯基蒽的密度泛函研究

A Study on Two Kinds of Anthracene Substituted by OPnitrostyryl in DifferentPositions Using Density Functional Theory

用量子化学从头算HF方法和DFT方法,对2 对硝基苯乙烯基蒽(2 pNSA)和9 对硝基苯乙烯基蒽(9 pN SA)进行计算。优化得到了平衡几何构型,并计算了简谐振动频率及在-180°～180°范围内旋转乙烯基和硝基苯基间的夹角得到了势能曲线,找到了2 pNSA的两种构象和9 pNSA的三种构象,讨论了分子的平面性及基态分子总能量。在PM3/CIS水平上计算了电子光谱,计算结果与实验相符合。

2pnitrostyryl anthracene(2pNSA)and 9Pnitrostyryl anthracene(9pNSA)are studied at B3LYP/6-311+G(2d,p)//RHF/3-21G level using restricted HartreeFock(HF)and density functional theory(DFT).The structural optimizations and calculation of harmonic vibrational frequencies have been performed.The potential energy curves of 2pNSA and 9pNSA are obtained in terms of the dihedral between anthracene and vinyl.A stable structure and a transition state are found for 2pNSA while a stable structure and two transition states are found for 9pNSA.At PM3/CIS level,their electronic spectra are studied These results are in good agreement with experimental data.