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Cyclobutanetetrone, C4O4, has a triplet ground state, although the ground state of C4S4 is singlet. This computational study focuses on the mono-, di-, and trithiosquarate, C4O4−nSn (n = 1–3), molecules as transition stages between the two ending points (C4O4 and C4S4), and investigates the trends for the changes in the energies, geometry, partial atomic charges, partial spin densities, as well...
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