Skip to main content

Table 3 Condensed local hypersoftness (LHS) over the carbonyl C atoms of the acetaldehyde, acetol, acetone, arabinose, glucose, d-glyceraldehyde, glyoxal, glycolaldehyde, l-glyceraldehyde, methylglyoxal and ribose molecules calculated with the M06 and MN12SX density functionals and the Def2TZVP basis set using water as as solvent simulated with the SMD parametrization of the IEF-PCM model

From: A conceptual DFT study of the molecular properties of glycating carbonyl compounds

 

MN12SX

N12SX

Acetaldehyde

13.17

14.43

Acetol

11.04

12.82

Acetone

10.24

12.06

Arabinose

15.25

15.94

Glucose

17.82

19.80

d-Glyceraldehyde

13.79

14.73

Glycolaldehyde

12.61

14.07

Glyoxal

19.90

23.28

l-Glyceraldehyde

13.79

14.73

Methylglyoxal

20.20

22.06

Ribose

17.73

18.16