Table 1 NICS(1) values (in parts per million) of the 4 five-membered rings of the 2-substituted model 3′ and the 4-substituted model 3″ calculated at the B3LYP/6–311++G(d,p) level.

[Os]′ = Os(PH3)2.

ModelNICSABCD
Embedded ImageNICS(1)−3.7−10.9−9.9−7.3
NICS(1)zz−5.4−24.8−21.3−16.2
Embedded ImageNICS(1)−3.2−8.7−8.7−3.7
NICS(1)zz−5.0−18.0−17.2−4.8