A 6-31G*/UHF SPIN DENSITY MAP FOR 3B1u
1,4-PHENYLENEDINITRENE
The above picture shows spin density for a quinonoidal
dinitrene with major spin density localized on the exocyclic positions in
the excited state triplet. Large lobes show the monovalent nitrogen sites,
which bear the largest electron spin density.
As the conjugation length grows longer, the nitrene
sites grow more isolated, as shown below.
Calculation by P. M. Lahti, using SPARTAN v.3.0
(Wavefunction, Inc.)