Peroxide linkage N2O4 molecule: Prediction of new ONOONO isomers

摘要

Ab initio and density functional theory (DFT) have been applied to predict the existence of the ONOONO molecules. Two new isomers, cis-perp-cis and cis-perp-trans ONOONO, are found to be minima on the potential energy hypersurface calculated at MP2 level with 6-311G(d) basis set and Becke3P86 and Becke3LYP levels with the cc-PVDZ basis set. Vibrational frequencies are calculated at the optimized structures. Calculations at both ab initio and DFT methods show that cis-perp-cis is energetically favored in all three O-O bonded ONOONO isomers. (C) 2000 John Wiley & Sons, Inc. [References: 29]