<br/>Perfluorobenzene has been shown to undergo 4π-disrotatory ring closing reactions, while benzene and perchlorobenzene do not. We have computed the potential energy surfaces for these and a series of halogenated arenes to explore potential ring closing reactions to yeild Dewar benzenes. To this end, complete active space self-consistent field (CASSCF) calculations with an active space of 8 orbitals and 8 electrons, and the 6-31G(d) basis set were performed to locate the stationary points on the PES.  Further improvements to the CASSCF energies due to electron correlation effects were explored using perturbative corrections, (<i>i.e.</i>, CASPT2). The geometries of the located conical intersections will be discussed as it pertains to the observed and predicted reactivities.<br/>

Multireference computations to understand the origins of substituent effects in photochemical 4π-disrotatory ring closing reactions of halogenated arenes

2019 Fall National Meeting

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