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

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 generaliz...

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Bibliographic Details
Published in:Química Nova 2001-12, Vol.24 (6), p.719-723
Main Author: Langler, Richard Francis
Format: Article
Language:English
Subjects:
alternant hydrocarbons
CHEMISTRY, MULTIDISCIPLINARY
disjoint
ground state
PM3 calculations
PMO analyses
Online Access:Get full text
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Summary: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.
ISSN:0100-4042
1678-7064
1678-7064
DOI:10.1590/S0100-40422001000600002