DYNAMICS OF CYCLIC ALLENES - CONFORMATIONAL PROPERTIES OF 1,2,4-CYCLONONATRIENE AND 1,2,5-CYCLONONATRIENE

Authors
YAVARI I BAHARFAR R ASGHARI S
Citation
I. Yavari et al., DYNAMICS OF CYCLIC ALLENES - CONFORMATIONAL PROPERTIES OF 1,2,4-CYCLONONATRIENE AND 1,2,5-CYCLONONATRIENE, Journal of molecular structure. Theochem, 102, 1993, pp. 277-282
Citations number
15
Categorie Soggetti
Chemistry Physical
Journal title
Journal of molecular structure. Theochem → ACNP
ISSN journal
01661280
Volume
102
Year of publication
1993
Pages
277 - 282
Database
ISI
SICI code
0166-1280(1993)102:<277:DOCA-C>2.0.ZU;2-J
Abstract
Boyd's iterative molecular-mechanics computer program was used to inve stigate the conformations and conformational interconversion pathways in 1,2,4-cyclononatriene (1) and 1,2,5-cyclononatriene (2). Two minimu m-energy conformations with similar strain energies were found for 1, which are separated by a relatively high (12.5 kcal mol-1) energy barr ier. For compound 2, only a single conformation was found to have the lowest strain energy; the second minimum-energy geometry being 3.2 kca l mol-1 higher in energy.