tert-Butyl loss from 1,3,5-tri(tert-butyl)benzene under action of bromine clusters



Geometry optimization by DFT/PBE/L1 (PRIRODA program, basis aka cc-pCVTZ)
with thermochemical ΔG (298.15 K) and Grimme's D3 corrections for energy of optimized geometry

On figure(s) below click on the level title to download xyz file ==>
Click on energy level to view 3D structure in browser (run JSmol) ==>

Zero energy corresponds to separated arene and bromine molecules

tBu3C6H3 + 3Br2

-11.46 -11.46 -3.30 -3.30 -1.76 -1.76 5.66 5.66 19.97 19.97 21.70 21.70

tBu3C6H3 + 4Br2

-9.78 -9.78 -6.45 -6.45 -5.77 -5.77 -5.48 -5.48 -0.52 -0.52 1.15 1.15 15.17 15.17 15.80 15.80 18.31 18.31

tBu3C6H3 + 5Br2

-6.48 -6.48 -4.16 -4.16 -3.26 -3.26 -3.06 -3.06 2.27 2.27 3.28 3.28 13.63 13.63 17.84 17.84 20.89 20.89

tBu3C6H3 + nBr2
Comparison with loss of proton



15.93 15.93 19.97 19.97 40.57 40.57 45.72 45.72 14.83 14.83 15.17 15.17 13.63 13.63 16.75 16.75 21.87 21.87 29.98 29.98

Ocr 20 2018