Computations of ESR (Electron Spin Resonance) Coupling Constants in Organic Radicals. 2. Nitro Derivatives of the Phenyl Radical

摘要

We compute the ESR coupling constants and the geometries of a set of nitro derivatives of the phenyl radical. We consider the three mononitrophenyls, the six dinitrophenyls and 2,4,6-trinitrophenyl. The computations are based on the use of the Gaussian 82 Program Package with the STO-3G basis set. There are no experimental data available. Nitroaromatics, Coupling constants, Theoretical calculations, Phenyl radicals, Nitro radicals, Nitrogen compounds, Reprints. (mjm)