Semiempirical study of the conformation of tetroxane and its halogenated derivatives

JORGE, N. L.; NELIDA MARIA PERUCHENA; CAFFERATA, L.; CASTRO, E. A.

JOURNAL OF MOLECULAR STRUCTURE THEOCHEM

ELSEVIER SCIENCE BV

Año: 1994 vol. 309 p. 315 - 324

0166-1280

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