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. 2020 Mar 19;85(8):5158–5172. doi: 10.1021/acs.joc.9b03119

Table 2. Geometric (HOMA) Aromaticity Indices Calculated for the BCB and Pentalene Subunits in Their S0 and T1 States.

compound/subunit HOMA-S0 HOMA–T1
BCB –0.460 0.568
pentalene –0.388 0.820
a+b(9′) 0.073 0.085
d+e(9′) 0.004 0.339
a+b(14′) –0.050 0.169
d+e(14′) –0.123 0.606
c+d(15′) –0.150 0.673
c+d(16′) –0.036 0.379