Structure−Property Relationships in Conjugated Donor−Acceptor Molecules Based on Cyanoanthracene: Computational and Experimental Studies

Two series of π-conjugated bipolar compounds, namely, 9-phenyl-10-anthronitriles (PAN series)
and 9-phenylethynyl-10-anthronitriles (PEAN series), having inherent redox centers have been
synthesized and their electronic absorption, fluorescence emission, and electrochemical behavior
have been studied. Electrochemiluminescence of these molecules bearing weak, strong, and spin-polarized donors is also studied. The observed electronic properties are explained with the help of
results obtained from density functional theory (DFT- B3LYP/6-31G*) calculations. The structure−property relationships of all the molecules are discussed.

本研究合成了两类具有固有氧化还原中心的π共轭双极性化合物，分别为9-苯基-10-蒽甲腈（9-phenyl-10-anthronitriles，PAN系列）与9-苯乙炔基-10-蒽甲腈（9-phenylethynyl-10-anthronitriles，PEAN系列），并对其电子吸收、荧光发射及电化学行为展开了研究。此外，针对带有弱给体、强给体及自旋极化给体的该类分子的电致化学发光（electrochemiluminescence）行为亦开展了研究。上述观测得到的电子性质借助密度泛函理论（density functional theory，DFT-B3LYP/6-31G*）计算所得结果进行了阐释。本研究还对所有目标分子的结构-性能关系进行了讨论。