A PM3 Test of Kinetic Stability Predictions for Selected Sets of Non-Alternant Hydrocarbons

Abstract

An hypothesis, developed in the preceeding paper, permits recognition of non-alternant hydrocarbons for which the number of π-bonding molecular orbitals (MOs) does not equal the number of π-antibonding MOs. PM3 results fully support expectations for the kinetic instability of those systems examined herein. Two structures are classified as anti-aromatic as a result of their very small PM3-calculated ΔE_ST values.