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    Computational Study on the Origin of the Stereoselectivity for the Photochemical Denitrogenation of Diazabicycloheptene by Adalgisa Sinicropi (1512904)

    Published 2003
    “…The origin of the inversion stereoselectivity of housane formation via <i>photochemical</i> nitrogen extrusion of diazabicycloheptene (<b>DBH</b>) has been investigated using reaction path computations and multireference second-order perturbation theory within a CASPT2//CASSCF scheme. We show that the primary photoproduct of the reaction is an <i>exo-axial </i>conformer of the diazenyl diradical (<b><sup>1</sup></b><sup></sup><b>DZ</b>) which displays a cyclopenta-1,3-diyl moiety with a <i>Cs</i>-like structure. …”
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