Geometry optimised ab initio calculations on cyclopropenone and dimethylcyclopropenone

Geometry optimised ab initio calculations are reported for cyclopropenone (I) and its dimethyl derivative (II). The effect of the methyl substituents in this strained ring system with an exocyclic heteroatom is to increase the bond lengths and the electronic delocalisation. For cyclopropenone the results are compared, firstly, with previous ab initio calculations, without geometry optimisation, secondly, with a semi-empirical calculation with partial optimisation, and finally, with experimental results. The calculated geometry for this molecule agrees with the experimental results.