Wide-range IR spectra of diarylethene derivatives and their simulation using the density functional theory.

ABSTRACT: Diarylethenes (DAEs), promising photochromic molecular switches, undergo pericyclic reactions upon ultraviolet or visible light illumination. For this reason, most studies on DAEs employ UV-vis spectroscopies. However, also their infrared (IR) spectra are valuable, in particular, for understanding the vibrational dynamics which accompanies the relevant photoreactions. An accurate assignment of IR bands to molecular modes can be achieved through a comparison between experimental and computed theoretical spectra. Even though more sophisticated computational methods are available, the density functional theory (DFT) is usually employed for this task, because of its modest cost and versatility. Here, we have tested the ability of several DFT functionals to reproduce the wide-range, 400-3200 cm

SUBMITTER: Jarota A 

PROVIDER: S-EPMC9546887 | biostudies-literature | 2022 Oct

REPOSITORIES: biostudies-literature