Complex

Na₂ATA

Na₄ATA

Donor(i)-Acceptor(j) Interaction

E²

(kJ/mol)

E_j-E_i (a.u.)

F_ij (a.u.)

Donor(i)-Acceptor(j) Interaction

E² (kJ/mol)

E_j-E_i (a.u.)

F_ij (a.u.)

${\text{LP}}_{\text{O1}0}\to {\text{LP}}_{\text{C4-C5}}^{\ast }$

65.65

0.72

0.096

${\text{LP}}_{\text{O1}0}\to {\text{BD}}_{\text{C4-O11}}^{\ast }$

83.55

0.75

0.111

${\text{LP}}_{\text{O1}0}\to {\text{LP}}_{\text{C9}}^{\ast }$

722.91

0.15

0.158

${\text{LP}}_{\text{O11}}\to {\text{BD}}_{\text{C9-O1}0}^{\ast }$

304.51

0.30

0.132

${\text{LP}}_{\text{O11}}\to {\text{LP}}_{\text{C9}}^{\ast }$

617.35

0.15

0.152

${\text{LP}}_{\text{O13}}\to {\text{BD}}_{\text{C12-O14}}^{\ast }$

283.55

0.31

0.130

${\text{LP}}_{\text{O13}}\to {\text{LP}}_{\text{C12}}^{*}$

720.36

0.15

0.158

${\text{LP}}_{\text{O14}}\to {\text{BD}}_{\text{C12-O13}}^{\ast }$

84.35

0.75

0.111

${\text{LP}}_{\text{O14}}\to {\text{LP}}_{\text{C12}}^{*}$

710.61

0.15

0.158

${\text{LP}}_{\text{N16}}\to {\text{BD}}_{\text{C4-O5}}^{\ast }$

69.16

0.38

0.077

${\text{LP}}_{\text{O1}0}^{*}\to {\text{LP}}_{\text{Na12}}^{*}$

16.07

0.76

0.006

${\text{BD}}_{\text{C4-C5}}^{\ast }\to {\text{BD}}_{\text{C1-C6}}^{\ast }$

1270.14

0.01

0.083

${\text{LP}}_{\text{O11}}\to {\text{LP}}_{\text{Na12}}^{*}$

16.23

0.79

0.050

${\text{LP}}_{\text{O13}}\to {\text{LP}}_{\text{C12}}^{\ast }$

648.02

0.16

0.158

${\text{LP}}_{\text{O13}}^{\ast }\to {\text{LP}}_{\text{Na2}0}^{\ast }$

15.10

0.76

0.047

${\text{LP}}_{\text{O14}}\to {\text{LP}}_{\text{C12}}^{\ast }$

656.80

0.16

0.158

${\text{LP}}_{\text{O14}}^{\ast }\to {\text{LP}}_{\text{Na2}0}^{\ast }$

15.10

0.76

0.047

${\text{LP}}_{\text{O1}0}^{\ast }\to {\text{LP}}_{\text{Na19}}^{\ast }$

13.68

0.82

0.046

${\text{LP}}_{\text{O11}}\to {\text{LP}}_{\text{Na21}}^{\ast }$

19.33

0.84

0.056

${\text{LP}}_{\text{O13}}^{\ast }\to {\text{LP}}_{\text{Na2}0}^{\ast }$

14.94

0.81

0.048

${\text{LP}}_{\text{O14}}^{\ast }\to {\text{LP}}_{\text{Na22}}^{\ast }$

13.56

0.83

0.046