A conformational study of 3,3,6,6-tetramethyl-1,2,4,5-tetroxane using molecular dynamics and density functional theory

A theoretical study of the conformational space of the cyclic diperoxide 3, 3,6,6-tetramethyl-1,2,4,5-tetroxane is presented in this work. Molecular dy namics simulations are performed to scan the conformational space of the mo lecule. Density functional calculations are carried out on the stable confo rmers to get a better description of molecular geometries and total energy differences. The conformers are properly characterized by means of a vibrat ional analysis after geometry optimization. Further, a natural bond orbital analysis is used to shed light into the relative stability of the differen t stable conformers. (C) 2000 Elsevier Science B.V. All rights reserved.