Strain energy calculation of conformations and conformational changes in cyclooctane

✍ Scribed by F.A.L. Anet; J. Krane

• Publisher: Elsevier Science
• Year: 1973
• Tongue: French
• Weight: 193 KB
• Volume: 14
• Category: Article
• ISSN: 0040-4039
• DOI: 10.1016/s0040-4039(01)87640-1

✦ Synopsis

A number of strain energy calculations for the conformations of cyclooctane have been published.

l-4 However, the interconversion paths linking these conformations have not been extensively investigated, although Hendrickson' has reported the energy profiles for certain paths where at least one element of symmetry is forced to be maintained. This restriction may give paths which are not the lowest in energy, 195 and, furthermore, it prevents the making of any calculation of the conformationally important pseudorotation path of the boat-chair via the twist-boat-chair.

6 We now report some new calculations made with Boyd's iterative program MOLBUILD,7 which was modified to allow conformational changes to occur by "driving" the dihedral angles, as described by Wiberg and Boyd.