Abstract
AbstractModern valence bond theory, in its spin‐coupled (SC) form, is used to examine the bond‐breaking and bond‐making processes that take place along the lowest‐energy path for a gas‐phase [1,3] sigmatropic rearrangement linking bicyclo[3.2.0]hept‐2‐ene and bicyclo[2.2.1]hept‐2‐ene (norbornene). The changes within the SC wave functions depicting the direct “suprafacial with inversion” pathway reveal in a very clear cut way the singlet diradical character of structures along the plateau in the energy profile. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2009
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