Aza-Diarylethenes (R04, R05, R06 & R07)

R04 (D-open)	R05 (DF)
R06 (K-open)	R07 (KH)

---

Static Data

Ground-state equilibrium geometries

• Molecules: R04-R07 (open, closed and zwitterionic form/isomer)
• Electronic structure code: Orca 5
• Level of Theory: CAM-B3LYP/def2-TZVP/CPCM(MeOH)

Open Isomers

• R04-open (D-open)
• R05-open (D^F-open)
• R06-open (K-open)
• R07-open (K^H-open)

Closed Isomers

• R04-closed (D-closed)
• R05-closed (D^F-closed)
• R06-closed (K-closed)
• R07-closed (K^H-closed)

Zwitterionic Isomers

• R04-ZI (D-ZI)
• R05-ZI (D^F-ZI)
• R06-ZI (K-ZI)
• R07-ZI (K^H-ZI)

Ground-state absorption properties

• Electronic structure code: R04 and R06 (open, closed and zwitterionic form/isomer)

• Electronic structure code: Orca 5

• Level of Theory: TD-CAM-B3LYP/def2-TZVP/CPCM(MeOH)

  R04

  • R04-open (D-open)
  • R04-closed (D-closed)
  • R04-ZI (D-ZI)

  R06

  • R06-open (K-open)
  • R06-closed (K-closed)
  • R06-ZI (K-ZI)

Relaxed Coordinate Scans in S₀ and S₁

• Molecules: R04 and R06 (paths: open ➜ closed; closed ➜ zwitterionic)

• Electronic structure code: Orca 5

• Level of Theory: TD-CAM-B3LYP/def2-TZVP/CPCM(MeOH)

• Scan Coordinates: distances

• Roots: S₀ and S₁

• Scan of C-N distance (R04 and R06)

• Scan of C-S distance (R04 and R06)

Minimum energy S₀/S₁ conical intersections

• Molecules: R04 and R06 (MECI between open and closed)

• Electronic structure code: OpenQP

• Level of Theory: MRSF-TDDFT-DTCAM-AEE/6-31G*

  R04

  • D-CI_main
  • D-CI_thio
  • D-CI_thio*
  • D-CI_twist
  • D-CI_twist*

R06

• K-CI_main
• K-CI_thio
• K-CI_thio*
• K-CI_thiazole
• K-CI_thiazole*

---

Surface Hopping Data

The surface hopping data of R04 and R06 are provided in form of a shnitsel-dataset (created with ). Details about the surface hopping data and the data are located on Zenodo:

---