Superelectrophilic activation by H+ vs. AlCl3

Geometry optimization by DFT/PBE/Λ1 (PRIRODA program [Chem. Phys. Lett. 1997, 281, 151; Russ. Chem. Bull. 2005, 54, 820])
with thermochemical ΔG (298.15 K) and Grimme's D3(BJ) dispersion corrections [J.Chem. Phys. 2010, 132, 154104; J. Comp. Chem. 2011, 32, 1456] for the energy of optimized geometry

Basis Λ1 [Chem. Phys. Lett. 2005, 416, 116; Theor Chem Acc (2019) 138: 40]: H (6s,2p)→[2s,1p]; C,N,O (10s,7p,3d)→[3s,2p,1d]; Al,Cl (14s,11p,3d)→[4s,3p,1d]

Models



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0.00 0.00 0.36 0.36 0.51 0.51 1.77 1.77 1.91 1.91 1.99 1.99 2.97 2.97 3.13 3.13 3.77 3.77 3.82 3.82 9.52 9.52 9.61 9.61 11.78 11.78 15.22 15.22 0.00 0.00 1.45 1.45 5.67 5.67 6.06 6.06 7.07 7.07 7.14 7.14 8.88 8.88 8.89 8.89 13.28 13.28 14.34 14.34 14.59 14.59 0.00 0.00 0.72 0.72 0.82 0.82 3.36 3.36 4.73 4.73 5.15 5.15 5.43 5.43 5.56 5.56 5.62 5.62 5.88 5.88 6.02 6.02 6.18 6.18 6.39 6.39 6.57 6.57 6.68 6.68 8.01 8.01 8.16 8.16 8.23 8.23 8.39 8.39 8.52 8.52 8.69 8.69 9.72 9.72 10.43 10.43 10.99 10.99 11.10 11.10 11.72 11.72 11.74 11.74 11.76 11.76 12.44 12.44 14.80 14.80


Models



Protonation at C1: good activation



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) ==>

0.00 0.00 3.91 3.91 5.43 5.43 -2.64 -2.64 0.00 0.00 1.06 1.06 -2.44 -2.44 0.00 0.00 3.18 3.18

Coordination of AlCl3 at C1: bad activation



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) ==>

0.00 0.00 30.93 30.93 0.00 0.00 30.99 30.99 0.00 0.00 36.88 36.88

Jun 29 2021