The study of photoisomerization of azobenzene in vacuo and chloroform
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Abstract
Azobenzene is among the most important classes of photochromic compound. One of the most interesting properties of azobenzene is the photoisomerization between trans and cis isomers. The two isomers can be switched with different wavelengths of light in different conditions. The study of photoisomerization of azobenzene in vacuo and in chloroform can be a useful information for designing and controlling nanodevices with light. In this work, the photoisomerization of azobenzene has been studied using molecular simulations by twisting the dihedral angle of the N=N double bond, which identifies the trans- or cis-azobenzene, to obtain the potential energy curves of azobenzene in vacuo from rigid torsion cut and the free energy curves of azobenzene in chloroform from umbrella sampling. The results show that cis-azobenzene can photoisomerize more easily than trans-azobenzene both in vacuo and in chloroform because there is a very small energy barrier for isomerization. Moreover, from the dynamics simulations of azobenzene in vacuo on the excited state (S1), it was found that cis-azobenzene transitions from S1 to S0 (ground state), where it begins the isomerization, faster than trans-azobenzene. It also provides higher quantum yield than trans-azobenzene. Therefore, cis-azobenzene can photoisomerize better than trans-azobenzene.
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