Theoretical analysis of an all-photonic multifunctional molecular logic device: Using TD-DFT//DFT to assess photochromic activity of multimeric photochrome

- We study the photochromic activity of a multimeric photoswitch using TD-DFT//DFT.
- Truhlar's M06 functional accurately simulates the spectra within 30 nm or 0.18 eV.
- Analysis of the molecular orbitals indicates activity and inactivity.
- Theoretical analysis suggests the heteroisomers could be utilized in functional logic gates.