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Table 2 Energies and Gibbs free energies for the dissociation reaction of M + -DB18C6 in the gas phase and aqueous solution  a 

From: Binding selectivity of dibenzo-18-crown-6 for alkali metal cations in aqueous solution: A density functional theory study using a continuum solvation model

  

gas

 

aqueous solution

Δ E 

Δ G 

Δ G 

Δ G  b 

Li

I

97.72

89.58

I

3.13

0.00

 

II

97.03

88.38

II

2.62

 

III

96.69

88.37

   

Na

I

77.56

68.78

I

3.73

1.58

 

II

76.98

68.28

IV

3.49

 

III

77.00

68.23

V

3.41

 

IV

76.85

68.53

   

V

76.96

68.60

   

K

I

57.98

49.06

I

5.20

2.28

Rb

I

48.74

39.85

I

2.68

1.47

 

II

48.21

39.47

   

Cs

I

40.22

31.53

II

−0.96

1.13

 

II

40.12

31.46

   

III

38.33

30.16

   
  1. aUnits in kcal/mol. bExperimental values from ref. 1.
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BMC Chemistry

ISSN: 2661-801X

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