The energy of a 10-S-3 hypervalent, i.e., N-S-N, bond was theoretically determined to be 60.6kcal/mol using bond energy density analysis with the density functional theory. Upon rotation of the pyrimidine ring of a sulfurane compound, the hypervalent bond is broken. The total energy of the system changes by 15.7kcal/mol. The broken N-S bond is destabilized by 56.5 kcal/mol, while another is stabilized by 44.2 kcal/mol. The results support previous experimental data.
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