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Table 5 Total energies, Gibbs free energies (298 K), and structural properties for the σ-complexes, x-Ac,x-H +

From: A reactivity-selectivity study of the Friedel-Crafts acetylation of 3,3′-dimethylbiphenyl and the oxidation of the acetyl derivatives

Substituent Total energy E (a.u.) G298(a.u.) G298relative to 4- Ac,4-H+(kJ mol−1) θa(degrees)
2-Ac,2-H+ −694.942784 −694.702831 7.3 24.9
4-Ac,4-H+ −694.945838 −694.705627 0 23.3
5-Ac,5-H+ −694.929221 −694.692290 35.0 36.8
6-Ac,6-H+ −694.944629 −694.705485 0.4 32.3
  1. Results from DFT B3LYP 6-31 G(d,p) calculations. aDihedral angle between the two benzene rings taken as the average of the C2-C1-C1′-C6′ and C6-C1-C1′-C2′ dihedral angles.