Protonation of 1-Nitronaphthalene-AlCl
3
complex
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
]: H (6s,2p)→[2s,1p]; C,N,O (10s,7p,3d)→[3s,2p,1d]; Al,Cl (14s,11p,3d)→[4s,3p,1d]
On figure(s) below click on the level title to download xyz file
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Click on energy level to view 3D structure in browser (run JSmol)
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Jul 05 2018
