C6H6 + nBr2 ➙ C6H5Br + HBr + (n-1)Br2 (n = 1, 2, 3)

See Henry Rzepa blog.

Geometry optimization by DFT/PBE/L1 (PRIRODA program, basis like cc-pVDZ)
with thermochemistry and dispersion corrections for optimized structures.


Click on a level title to download xyz file
Click on energy level to view 3D structure (run jmol java-applet)
-7.37 -7.37 3.21 3.21 28.80 28.80 -6.66 -6.66 2.61 2.61 18.41 18.41 -6.99 -6.99 0.19 0.19 46.02 46.02

With thermochemistry corrections only

-2.69 -2.69 6.84 6.84 34.38 34.38 -1.29 -1.29 9.69 9.69 26.50 26.50 -4.83 -4.83 2.43 2.43 48.84 48.84

Without any corrections

-14.29 -14.29 -8.68 -8.68 16.81 16.81 -20.51 -20.51 -15.92 -15.92 -0.55 -0.55 -9.99 -9.99 -3.68 -3.68 41.43 41.43 Summary energy of non-interacting reagents is taken to be zero energy.