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Table 1 Relative energies and Gibbs free energies of low energy conformers 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 b 

  

Δ  E 

Δ  G 

 

Δ  G 

Δ  G s c 

Li

I

0.00

0.00

I

0.00

−40.05

 

II

0.16

0.67

II

0.04

−40.68

III

0.60

0.77

   

Na

I

0.00

0.00

I

0.00

−41.63

 

II

1.05

0.95

IV

0.69

−41.87

III

1.15

1.14

V

0.69

−41.90

IV

1.39

0.93

   

V

1.40

0.97

   

K

I

0.00

0.00

I

0.00

−43.87

Rb

I

0.00

0.00

I

0.00

−40.86

 

II

0.50

0.34

   

Cs

I

0.00

0.00

II

0.00

−38.62

 

II

0.17

0.15

   

III

1.92

1.40

   
  1. a Units in kcal/mol. bGibbs free energies calculated with the CPCM model. cGibbs free energies of solvation.
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BMC Chemistry

ISSN: 2661-801X

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