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. 2023 Sep 25;145(39):21408–21418. doi: 10.1021/jacs.3c06691

Table 2. NICS(−1, 0, +1) Indices for Singlet 8d and Each Conformer of Triplet 8c.

NICS index 8cTLa 8cBa 8cTRa 8d (cyclohexyl)b 8d (cyclobutyl)b
+1 –7.6 –2.3 –7.6 –7.9 –11.6
0 –8.3 –2.7 –8.3 –8.3 +3.0
–1 –7.6 –3.9 –7.6 –7.9 –11.6
a

UB3LYP/6-311++G**.

b

B3LYP/6-311++G**.