Abstract
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.
Original language | English (US) |
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Pages (from-to) | 237-245 |
Number of pages | 9 |
Journal | Journal of Molecular Structure: THEOCHEM |
Volume | 87 |
Issue number | 3 |
DOIs | |
State | Published - May 1982 |
Externally published | Yes |
ASJC Scopus subject areas
- Biochemistry
- Condensed Matter Physics
- Physical and Theoretical Chemistry