The structure of carbon trioxide

Abstract

AbstractOpen (1) and cyclic (2) singlet forms of CO3 were investigated by means of ab initio calculations. At the highest level of theory employed, MP2/6‐31G* (which includes the effects of electron correlation), 2 was indicated to be much more stable than 1 and thermodynamically stable toward dissociation into CO2 and O(3P). The open form 1 has a long OO bond and can be regarded as a weak dative complex between CO2 and a singlet oxygen atom.