The structure of carbon trioxide

Abstract

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