The electronic structures of the aromatic compounds with the elements of group ⅴ A or ⅵ A and the relation between P π-conjugation and their molecular geometries were described. The calculation of P π-conjugation energy was also represented in this paper. 本文对含第Ⅴ或Ⅵ主族元素的芳香化合物的电子结构,Pπ共轭与分子几何结构的关系以及Pπ共轭能的计算作一综述。
Ester as substituent leads the negative charge transfer to electron-Withdrawing group, the effective conjugation length and dipole moment difference becomes small. Energy gap is enlarged, and thus the absorption spectral nature exhibits blue-shift significantly. 结果表明分子的前线轨道与分子的激发态结构关系密切,酯键取代导致电荷向吸电子基团移动,化合物的有效共轭长度缩短,偶极矩差变小,能隙变大,光谱明显蓝移。