Open multiconfigurational study

There are some theoretical studies concerning the stability of 1,2-dithietenes and ethane-1,2-dithiones <1996IJQ859>. The valence isomerization of a series of 1,2-dithietes 19 to the open-chain dithiones 20 was studied by CASSI multiconfiguration methods, including the CASPT2 perturbational treatment <1996IJQ859>. 

Several theoretical studies of diazirinyl radicals have been undertaken. Multiconfiguration self-consistent field (MCSCF) calculations have been used to investigate the stability of, and isomerization between, the diazirinyl anion 6 and the open-chain biradical anion 7 (Scheme 1) <1995JPC6548>. Dimerization of aryldiazirinyl radicals has been explored by computational and experimental methods <2004PCCP756>. Both approaches support the predominance of the N-N dimer 9 over the isomeric C-N form 8. Furthermore, bimolecular dimer decomposition was shown to be considerably more favorable than the alternative unimolecular pathways. 

C. Clavaguera-Sarro, V. Vallet, D. Maynau, and C. J. Marsden, Can density functional methods be used for open-sheh actinide molecules Comparison with multiconfigurational spin-orbit studies, J. Chem. Phys. 121, 5312 (2004). 

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