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


Autoria(s): Langler,Richard Francis
Data(s)

01/12/2001

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