Photochromic Diarylethenes with Heterocyclic Aromatic Rings: Correlation between Thermal Bistability and Geometrical Characters of Transition States

摘要: We present a density functional theory study on the thermal bistability of number photochromic diarylethenes, with emphasis free energy barrier ground-state ring-opening process. found that is correlated geometrical and vibrational character transition state, in particular distance between two reactive carbon atoms, out-of-plane angles methyl groups at imaginary frequency. Based these relationships we propose linear fitting expression for terms three aforementioned transition-state quantities obtained correlation coefficient R2 = 0.971. In this way quantum chemical calculations may provide insight structure–property relationships, which can be applied development novel materials.