Ab Initio Study of Conformational Properties of (Z,Z,Z)-Cyclonona-1,3,6-Triene

Abstract

Ab initio molecular orbital and density functional theory (DFT) calculations, applied to ( Z,Z,Z)-cyclonona-1,3,6-triene (1) have revealed that the calculated energy barrier for ring inversion of the twist-boat ( C1 symmetry) conformation of 1 as a most stable form is 8.41 kcal mol−1, as calculated by the MP2/6-31G*//HF/6-31G* method