Abstract
Two athracene-bridged diarylamine isomers 1 and 2 were constructed and fully characterized. The electrochemical results showed that ΔE of compound 2 was significantly higher than that of 1, which indicated that the mixed-valence compound 2+ had higher thermodynamic stability than 1+. Spectroelectrochemistry reflected that the NIR absorption of 2+ exhibited a significant blue shift compared with reported compound 1+. The calculated electronic coupling constant and spin density distribution indicated that 2+ had larger charge delocalization than 1+ under the identical amine-amine distances. The TDDFT predicted β-HOSO→β-LUSO transition from 2+ which further confirmed the existence of N→N·+ IVCT transition.