Table 2 π–π interaction energies and dispersion energies of all investigated π-stacking materialsa.
From: Computational screen-out strategy for electrically pumped organic laser materials
Molecule | Etot | Edisp | Etot per π-electron | Laser/ASE | Refs. |
|---|---|---|---|---|---|
oMDSB | −12.75 | −18.71 | −0.58 | Yes | |
CNMODSB | −16.16 | −25.03 | −0.54 | Yes | |
MSMODSB | −17.37 | −23.10 | −0.58 | Yes | |
BMSA | −19.90 | −27.57 | −0.66 | Yes | |
αMODCS | −10.93 | −21.95 | −0.36 | Yes | |
βMODCS | −21.80 | −33.38 | −0.73 | No | |
αDBDCS | −22.05 | −30.98 | −0.74 | No | |
αMODBDCS | −31.81 | −51.55 | −0.94 | No | |
βMODBDCS | −32.24 | −56.01 | −0.95 | No | |
βTFDCS | −19.99 | −31.88 | −0.77 | No | |
TPDSB | −18.64 | −26.05 | −0.49 | Yes | |
TPB | −17.33 | −23.98 | −0.62 | Yes |
