AM1 study of the conformational properties of (Z,Z)-cyclonona-1.3-diene

Authors
Yavari, I Norouzi-Arasi, H Fallah-Bagher-Shaidaei, H
Citation
I. Yavari et al., AM1 study of the conformational properties of (Z,Z)-cyclonona-1.3-diene, J CHEM R-S, (10), 1999, pp. 616-617
Citations number
8
Categorie Soggetti
Chemistry
Journal title
JOURNAL OF CHEMICAL RESEARCH-S
ISSN journal
03082342 → ACNP
Issue
10
Year of publication
1999
Pages
616 - 617
Database
ISI
SICI code
0308-2342(199910):10<616:ASOTCP>2.0.ZU;2-5
Abstract
The unsymmetrical boat-chair BC conformation of (Z,Z)-cyclonona-1,3-diene i s calculated to be 5 kJ mol(-1) more stable than the axial-symmetrical twis t-boat-chair TBC form; while the calculated energy barrier for limited pseu dorotation of BC and TBC is only 10.2 kJ mol(-1), ring inversion of BC via plane-symmetrical boat geometry requires 24.4 kJ mol(-1).