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在B3LYP/6-31G*水平下,采用密度泛函理论对基于6,6-苯基-C61-丁酸甲酯(PC_(84)BM)的结构所设计出的受体分子桥连甲氧基-苯基-C_(84)-衍生富勒烯(PC_(84)POM)的几何结构和电子性质进行了计算研究。通过对比分析结构以及核独立化学位移值,发现分子基团的引入对其几乎不产生影响,这是由于碳笼较大所致。但是对所设计分子进行的重组能、离子化能以及电子亲和势的研究结果表明:改良后的受体分子是高效的潜在导电材料。
At the B3LYP / 6-31G * level, the acceptor molecule designed based on the structure of 6,6-phenyl-C61-butyric acid methyl ester (PC_ (84) BM) The geometrical and electronic properties of the phenyl-C_ (84) -derived fullerene (PC_ (84) POM) have been studied. By comparing the structure and the independent chemical shift values of the nuclei, it is found that the introduction of the molecular groups has little effect on them due to the larger carbon cage. However, the results of the recombination energies, ionization energies and electron affinities of the designed molecules show that the modified acceptor molecules are highly effective potential conductive materials.