Table 3 Metal ion affinities (MIA) of α, β-fructose and neotame with monovalent cations using B3LYP/D3 basis set in gas phase.

From: Modeling of neotame and fructose thermochemistry: Comparison with mono and divalent metal ions by Computational and experimental approach

Molecule

Li+ ion (kcal mol−1)

Na+ ion (kcal mol−1)

K+ ion (kcal mol−1)

Position 1

Position 2

Position 3

Position 1

Position 2

Position 3

Position 1

Position 2

Position 3

α- fructose

−146.21

−142.45

−179.47

−136.17

−132.41

−133.72

−135.54

−110.44

−112.32

β- fructose

−60.49

−47.49

−69.65

−49.57

−49.57

−50.95

−36.21

−34.70

−38.91

Neotame

−76.24

−65.26

−79.07

−55.22

−49.69

−56.16

−41.42

−38.28

−45.18

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