Experimental and theoretical study of trans-3,6-diphenyl 1,2,4,5-tetroxanemolecule

An experimental and theoretical study of trans-3,6-diphenyl-1,2,4,5-tetroxa ne molecule is presented comparing the data with the cis-isomer calculation s. The different electronic and steric factors which determine the most sta ble molecular configurations are discussed through semi-empirical AMI and P M3 methods to obtain the lowest energy conformers and the most characterist ic geometrical parameters of the molecule. The results are discussed consid ering the H-1 NMR spectrum data obtained for the title compound. (C) 1999 E lsevier Science B.V. All rights reserved.