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

Richard F. Langler and Adina M. McBain

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.

Australian Journal of Chemistry 55(11) 727 - 731 (2002) doi:10.1071/CH02103