Theoretical study on the optical emission processes in geminally locked tetraphenylethylene derivatives

Abstract We theoretically investigate the excited-state dynamics of several geminally locked tetraphenylethylene (TPE) derivatives in solution, to explore the relationship between bridged structures and their respective luminescent properties. The emission of 2ETPE is found to be weak due to the largest non-radiative decay rate with 9 orders of magnitude. Conversely, the favorable better conjugation induced by lone pairs and stronger rigidity provides 2OTPE with brightest emission. The competition between the enhanced conjugation and attenuated rigidity of 2STPE in comparison with 2MTPE result in their moderate emission. This work provides strategy for tuning the emission of the TPE derivatives via varying tethers.