【摘要】 合成了四个2-吡啶-4-甲酰胺基-5-芳香基-1,3,4-噁二唑化合物,利用紫外吸收光谱法和循环伏安法研究了化合物的紫外吸收和电化学性质,并对其进行了量子化学计算.结果表明,四种化合物的紫外吸收图谱非常相似,并且在电极上发生不可逆的氧化还原过程.利用量子化学计算确定化合物的稳定结构及前线轨道能量,在理论上对化合物的性质加以解释.更多还原

【Abstract】 Four 2-pyridine-4-formamido-5-aryl-1,3,4-oxadiazole compounds were synthesized. Their ultraviolet absorption performances and electrochemical properties were investigated by ultraviolet absorption spectrometry and cyclic voltammetery,respectively;and quantum chemical calculations of as-synthesized compounds were performed.It was found that as-synthesized compounds have similar ultraviolet absorption performances,and they undergo irreversible oxidation reduction processes on the electrodes.Besides,the steady structure and the energy of the frontier orbital of as-synthesized compounds can be determined through quantum chemical calculations,which is beneficial to theoretically explaining their properties.更多还原