Force-field andab initio calculations of five-membered rings: I. Symmetry coordinates for molecules with nonideal pentagonal geometry

Abstract

A mathematical description for the symmetry coordinates of the vibrational fundamentals of five-membered ring systems is presented. A force-constant calculation was performed for 1,3-dioxol-2-one and compared with results assuming an ideal pentagon. Though the deviation of the ring from Dsh symmetry is rather small, some force constants already show differences in the first digit.