Conformational analysis of protonated forms of 1,2,3-indantrione

Methods of conformational anlysis: MM (Marvin) — DFT-MP2.
Geometry optimization by riMP2/L1 (energy without ZPE, basis L1 is cc-pVDZ, PRIRODA program)

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0.00 0.00 4.19 4.19 9.33 9.33 15.58 15.58 16.05 16.05 20.17 20.17 27.06 27.06 0.00 0.00 0.00 0.00 1.01 1.01 6.00 6.00 6.36 6.36 0.00 0.00 5.99 5.99 10.07 10.07

Degenerate transformations of diprotonated form 2f

Geometry optimization by DFT/PBE/L1 (energy without ZPE, basis L1 is cc-pVDZ, PRIRODA program)

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-13.58 -13.58 0.00 0.00 0.00 0.00 6.77 6.77 6.77 6.77 56.68 56.68

Conformational analysis of diprotonated ninhydrin



Methods of conformational anlysis: MM (Marvin) — DFT-MP2.
Geometry optimization in basis L1 (cc-pVDZ, PRIRODA program)

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) ==>

riMP2/L1DFT/PBE/L1
0.00 0.00 0.52 0.52 0.60 0.60 1.01 1.01 1.39 1.39 2.38 2.38 2.41 2.41 2.64 2.64 4.11 4.11 7.05 7.05 16.02 16.02 0.00 0.00 0.15 0.15 0.24 0.24 0.40 0.40 0.68 0.68 1.39 1.39 1.39 1.39 2.12 2.12 3.53 3.53 5.78 5.78 14.01 14.01