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MO diagram for the donor‐acceptor interaction between the occupied 3π* orbital of one fragment and the unoccupied 4σ* orbital of the other fragment, along with 3π* overlapping with 4σ* as 3D plots (isovalue = 0.04) in the gauche conformers of the 1,2‐dihaloethanes. Analysis in rigid rotation in gauche geometry but with C−C distance set to 1.52 Å, computed at ZORA‐BP86‐D3(BJ)/QZ4P.
