Disjoint nonclassical hydrocarbons have very unstable lowest-lying singlet states: a PM3 study
Data(s) |
01/12/2001
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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. |
Formato |
text/html |
Identificador |
http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422001000600002 |
Idioma(s) |
en |
Publicador |
Sociedade Brasileira de Química |
Fonte |
Química Nova v.24 n.6 2001 |
Palavras-Chave | #disjoint #PM3 calculations #ground state #alternant hydrocarbons #PMO analyses |
Tipo |
journal article |