Новосибирский институт органической химии им. Н.Н. Ворожцова СО РАН

Лаборатория изучения механизмов органических реакций

C6H6 + Br2 + AlBr3

Geometry optimization by DFT/PBE/L1 (PRIRODA program, basis like cc-pVDZ)

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) ==>

-4.18 -4.18 -3.88 -3.88 -3.66 -3.66 5.46 5.46 5.84 5.84 12.60 12.60 14.56 14.56 21.52 21.52 41.05 41.05

IRC (concatenated xyz)

PhH_a-PhBr_a       PhH_b-PhBr_b       12tr-PhBr_c      

Animation of PhH_b-PhBr_b IRC


C6H6 + 2 Br2 + AlBr3

Geometry optimization by DFT/PBE/L1 (PRIRODA program, basis like cc-pVDZ)

-2.31 -2.31 -0.92 -0.92 3.57 3.57 6.84 6.84 12.23 12.23 15.32 15.32 17.89 17.89 46.71 46.71

IRC (concatenated xyz)

PhH_a-PhBr_a       PhH_b-PhBr_b       PhH_b-12tr