Abstract
The electronic structures and valence ionizations of seven nitrosobenzene derivatives have been studied using high-level ab initio methods: electron-propagator theory (EPT) and complete active space self-consistent field method/N-electron valence state perturbation theory (CASSCF/NEVPT2). We describe the valence electronic structure as dependent on the number and position of nitroso substituents. We also discuss the electronic structures of azodioxide geometric isomers and their monomers in connection with photodissociation and dimerization reactions.
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