Table 1 Metal ion affinities (MIA) of α, β-fructose and neotame with monovalent cations using B3LYP/6-311 + G (d, p) 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

−63.38

−67.77

−79.69

−52.08

−38.28

−52.08

−36.39

−26.98

−38.59

β-fructose

−80.32

−68.39

−80.32

−45.93

−47.69

−48.95

−9.04

−12.55

−16.94

Neotame

−49.57

−66.52

−77.81

−53.34

−147.69

−52.08

−38.91

−34.51

−42.04

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