The Photoisomerization Pathway(s) of Push-Pull Phenylazoheteroarenes*.

ABSTRACT: Azoheteroarenes are the most recent derivatives targeted to further improve the properties of azo-based photoswitches. Their light-induced mechanism for trans-cis isomerization is assumed to be very similar to that of the parent azobenzene. As such, they inherited the controversy about the dominant isomerization pathway (rotation vs. inversion) depending on the excited state (nπ* vs. ππ*). Although the controversy seems settled in azobenzene, the extent to which the same conclusions apply to the more structurally diverse family of azoheteroarenes is unclear. Here, by means of non-adiabatic molecular dynamics, the photoisomerization mechanism of three prototypical phenyl-azoheteroarenes with increasing push-pull character is unraveled. The evolution of the rotational and inversion conical i

SUBMITTER: Vela S 

PROVIDER: S-EPMC7756763 | biostudies-literature | 2020 Nov

REPOSITORIES: biostudies-literature