SEMIEMPIRICAL STUDY OF THE CONFORMATION OF TETROXANE AND ITS HALOGENATED DERIVATIVES

We have made a conformational study of tetroxane and its bi- and tetra -halogenated derivatives by means of the semiempirical AM1 and PM3 mol ecular orbital methods. The results are compared with previous semiemp irical and ab initio studies as well as with available experimental da ta. We have found that in every case the AM1 method underestimates the peroxidic O-O bond length by approximately 12%, while the PM3 procedu re describes such a bond in a better way. The degree of accuracy of th ese two semiempirical methods is discussed in relation with the tetrox ane structure.