On the photorelease of nitric oxide by nitrobenzene derivatives: A CASPT2//CASSCF model

Nitroaromatic compounds can photorelease nitric oxide after UV absorption. The efficiency of the photoreaction depends on the molecular structure, and two features have been pointed out as particularly important for the yield of the process: the presence of methyl groups at the ortho position with respect to the nitro group and the degree of conjugation of the molecule. In this paper, we provide a theoretical characterization at the CASPT2//CASSCF (complete active space second-order perturbation theory//complete active space self-consistent field) level of theory of the photorelease of NO for four molecules derived from nitrobenzene through the addition of ortho methyl groups and/or the el…