The potential surface for planar cyclopropenyl radical and anion

摘要

The potential surfaces for the2EPrime;state of planar cyclopropenyl and the1Eprime; state of planar cyclopropenyl anion are examined using full pihyphen;space configuration interaction within an STOhyphen;3G basis. Both states are subject to first order Jahnndash;Teller distortions of the bond lengths. Small second order effects slightly favor the ethylenic form of the radical. Much larger second order effects strongly favor the allylic form of the anion.