Table 2 Detailed computational results for the azobenzene variant with the highest SCE. Storage energy is calculated from GFN1-xTB optimizations, back reaction barriers are derived from transition state searches, and maximum absorption wavelengths and oscillator strengths are obtained from sTDA calculations. The SCE is presented at the bottom, showcasing the molecule’s potential for solar energy conversion.
From: Semi-automated screening of azobezenes for solar energy storage using extended tight binding methods
Hashed name | azo_b750f73d33 |
|---|---|
SMILES | Oc1ccc(O)c(/N=N/c2ccccc2O)c1 |
Storage energy | 15.48 kJ/mol |
Back-reaction barrier | 102.66 kJ/mol |
Max absorption (product) | 363.9 nm |
Max oscillator strength (product) | 0.0541 |
Max absorption (reactant) | 470.9 nm |
Max oscillator strength (reactant) | 0.414 |
Solar conversion efficiency | 10.004 % |
Energy density | 0.2235 MJ/kg |
