Besides the photochromism isomerization, scientists are likely to focus more and more on the influence on the electrochemical reduction conditions of the azobenzene isomerization process. Diverse azobenzene compounds were chosen to study the behavior of their trans and cis isomers upon electrochemical reduction. Hence, thermal reaction mechanisms for the neutral, cationic and anionic azobenzene derivatives isomerization with a wide variety of electron-donating and electron-withdrawing groups in the para-position of the benzene ring in ground state have been systematically examined applying the density functional theory method. Some prominent changes in structure, energy barrier and reaction rate arose from charge changes of azobenzenes have been detected and interpreted in terms of the strengths of substituents, the polarity of solvents and charge effect. Our findings indicate that the radical anion of the cis isomer can isomerize to the corresponding trans configured counterpart rapidly with a tremendously enhanced rate and obvious decreased energy barriers with respect to the neutral species as the distribution of the electron density changed, signifying that the metastable isomer of a photoswitch is able to isomerize to the more stable one catalytically upon reduction and the charge effect has obvious influence on the reaction mechanism.

除了光致变色异构化之外，科学家可能越来越关注于对偶氮苯异构化过程的电化学还原条件的影响。系统研究了他们的行为，不同的偶氮苯化合物反式与顺电化学还原后的异构体。因此，利用密度泛函理论方法系统地研究了在基态苯环对位具有多种给电子和吸电子基团的中性，阳离子和阴离子偶氮苯衍生物异构化的热反应机理。 。已发现并根据取代基的强度，溶剂的极性和电荷效应对偶氮苯的电荷变化引起了一些结构，能垒和反应速率的显着变化。我们的发现表明，顺式异构体的自由基阴离子可以异构化为相应的反式 随电子密度分布的变化，相对于中性物质，构型的对应物迅速地以极大的提高了速率，并且明显降低了能垒，这表明光开关的亚稳态异构体在还原时能够催化异构化为更稳定的异构体，并且电荷效应对反应机理有明显影响。