"On-The-Fly" Non-Adiabatic Dynamics Simulations on Photoinduced Ring-Closing Reaction of a Nucleoside-Based Diarylethene Photoswitch.

ABSTRACT: Nucleoside-based diarylethenes are emerging as an especial class of photochromic compounds that have potential applications in regulating biological systems using noninvasive light with high spatio-temporal resolution. However, relevant microscopic photochromic mechanisms at atomic level of these novel diarylethenes remain to be explored. Herein, we have employed static electronic structure calculations (MS-CASPT2//M06-2X, MS-CASPT2//SA-CASSCF) in combination with non-adiabatic dynamics simulations to explore the related photoinduced ring-closing reaction of a typical nucleoside-based diarylethene photoswitch, namely, PS-IV. Upon excitation with UV light, the open form PS-IV can be excited to a spectroscopically bright S1 state. After that, the molecule relaxes to the conical intersection

SUBMITTER: Xu DH 

PROVIDER: S-EPMC8125013 | biostudies-literature | 2021 May

REPOSITORIES: biostudies-literature