Diarylethenes (DAs), are thermally irreversible (P-type) photochromic compounds, have prospective applications in optical switches and data storage devices, which require design of chromophores with enhanced properties of interest. We validated TD-M05/6-31G*/PCM//M052x/6-31G*/PCM level of calculation to give the best agreement for both the parameters - BLAs as well as the ?max values [1]. The results on predicting the thermal stability of both closed and open isomers [2] and the prediction of kinetics of photochemical fatigue [3] suggest that UM052x/6-31G* theory level gives accuracy on comparison to the experimental data. Currently, we are investigating the prediction of quantum yield of cyclization for a set of 14 diarylethene derivatives at the validated M052x/6-31G* theory level. References[1] P. D. Patel, et al. J. Phys. Chem.; 113, 8409 (2009).[2] P. D. Patel, et al. LNCS, 5545, (2009).[3] P. D. Patel, et al., Int . J. Quant. Chem; 109, 3711 (2009).

Prediction of properties of diarylethene photochromic compounds for use as nonvolatile optical data storage devices: A density functional theory study

239th National Meeting (2010)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.