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

Química Nova

Richard Francis Langler¹ 

[1] ,Mount Allison University Department of Chemistry ,Canada

关键词: disjoint;    PM3 calculations;    ground state;    alternant hydrocarbons;    PMO analyses;   

DOI  :  10.1590/S0100-40422001000600002

来源: SciELO

【 摘 要 】

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.

【 授权许可】

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