Disjoint nonclassical hydrocarbons have very unstable lowest-lying singlet states: a PM3 study

AUTOR(ES)

Langler, Richard Francis

FONTE

Química Nova

DATA DE PUBLICAÇÃO

2001-12

RESUMO

Earlier workers have suggested that disjoint hydrocarbons have nearly-degenerate lowest-lying singlet and triplet states while non-disjoint (or joint) hydrocarbons should be ground-state triplets. PM3 results for an appropriate selection of alternant hydrocarbons are inconsistent with that generalization: disjoint, nonclassical, alternant hydrocarbons show the strongest predilection for triplet ground states.

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