Résumé
Ab initio crystal orbital calculations using a Christoffersen basis set have been performed on the relative stabilities of model polyacetylene chains. Results indicate the all-trans isomer as the most stable. Among the cis structures, the cis-transoid backbone is very slightly preferred to the trans-cisoid backbone.
langue originale | Anglais |
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Pages (de - à) | 237-245 |
Nombre de pages | 9 |
journal | Journal of Molecular Structure: THEOCHEM |
Volume | 87 |
Numéro de publication | 3 |
Les DOIs | |
Etat de la publication | Publié - 1982 |