Theoretical Investigation on Thermodynamic and Kinetic of Photochromic Diarylethene Smart Material

Abstract— Diarylethene derivatives are known to be photochromic, which can change color under the influence of light or thermal. This change is often due to ultrafast chemical transition from open to closed ring isomers (photocyclization). Temperature variations may have very major and special effects on the behavior of photochromic systems. Increasing the temperature increases the rate of the ring-opening process for thermoreversible photochromic molecules. Prediction of kinetic and thermodynamic of a Diarylethene derivative carried out by computational method. We apply density functional theory (DFT) and Hartree – Fock (HF) methods to predict the thermodynamic data. Finally, the rate constants have been calculated for ring-opening process by the RRKM and TST theories at temperature range of 200–1200K.

Abstract— Diarylethene derivatives are known to be photochromic, which can change color under the influence of light or thermal. This change is often due to ultrafast chemical transition from open to closed ring isomers (photocyclization). Temperature variations may have very major and special effects on the behavior of photochromic systems. Increasing the temperature increases the rate of the ring-opening process for thermoreversible photochromic molecules. Prediction of kinetic and thermodynamic of a Diarylethene derivative carried out by computational method. We apply density functional theory (DFT) and Hartree – Fock (HF) methods to predict the thermodynamic data. Finally, the rate constants have been calculated for ring-opening process by the RRKM and TST theories at temperature range of 200–1200K.