Table 2.

Calculated NICS(1)_zz values for emissive DAPA isomers and derivatives^a.

	S0,min	S1 FC	S1,min	S0@S1,min
o-DAPA	−23.0	26.6	9.0	−22.4
p-DAPA	−24.0	31.2	8.8	−21.6
5	−25.4	77.7	33.0	−23.2
6	−27.1	102.0	44.6	−24.2
7	−24.8	59.4	25.1	−22.9
8	−24.1	17.8	6.0	−21.6
9	−24.0	19.6	7.1	−21.4
10	−24.4	15.3	4.9	−21.7

^aThe NICS values were calculated using S₀ and S₁ wavefunctions obtained at the CASSCF(2,2)/6-31 G* level of theory.