AM1 study of conformational properties of (E)-cyclononene

Authors
Yavari, I Kabiri-Fard, H Moradi, S
Citation
I. Yavari et al., AM1 study of conformational properties of (E)-cyclononene, J CHEM R-S, (8), 2000, pp. 384-385
Citations number
15
Categorie Soggetti
Chemistry
Journal title
JOURNAL OF CHEMICAL RESEARCH-S
ISSN journal
03082342 → ACNP
Issue
8
Year of publication
2000
Pages
384 - 385
Database
ISI
SICI code
0308-2342(200008):8<384:ASOCPO>2.0.ZU;2-Q
Abstract
The unsymmetrical chair-chair (CC) conformation of (E)-cyclononene is calcu lated to be 5.7 kJ/mol more stable than the axial-symmetrical twist-chair-c hair (TCC) form; the calculated energy barrier for ring inversion of the CC conformation is 45.6 kJ/mol, while the barrier for swivelling of the doubl e bond through the polyethylene bridge is 119.5 kJ/mol.