Table 3 Calculated quantum molecular descriptors for Mg12O12 fullerene-like cage interacting with PCA in the various phases.

From: Theoretical investigation of penicillamine adsorption on mg12o12 fullerene-like cages considering solvent effects, electronic properties, and potential biomedical applications

Property

I/eV

A/eV

µ/eV

η/eV

S /eV

χ/eV

ω/eV

υ/eV

Water

 PCA

8.31

− 0.76

− 3.78

4.54

0.110

3.78

1.57

0.64

 Mg12O12

7.94

0.30

− 4.12

3.82

0.130

4.12

2.22

0.45

 A

7.81

0.29

− 4.05

3.76

0.132

4.05

2.18

0.46

 B

7.91

0.30

− 4.11

3.81

0.131

4.11

2.21

0.45

 C

7.36

0.43

− 3.90

3.47

0.144

3.90

2.19

0.46

 D

7.31

0.47

− 3.89

3.42

0.146

3.89

2.21

0.45

Chloroform

 PCA

8.29

-0.78

− 3.76

4.54

0.110

3.76

1.55

0.64

 Mg12O12

8.04

0.43

− 4.24

3.81

0.130

4.24

2.36

0.42

 A

7.75

0.29

− 4.02

3.73

0.134

4.02

2.17

0.46

 B

7.97

0.40

− 4.19

3.79

0.132

4.19

2.31

0.43

 C

7.23

0.53

− 3.88

3.35

0.149

3.88

2.25

0.45

 D

7.19

0.58

− 3.89

3.31

0.151

3.89

2.28

0.44

Water

 S-ZW-PCA

8.51

− 0.86

− 3.83

4.67

0.107

3.83

1.56

0.64

 O-ZW-PCA

6.90

− 0.57

− 3.17

3.74

0.134

3.17

1.34

0.75

 E

7.88

0.26

− 4.07

3.81

0.131

4.07

2.17

0.46

 F

7.81

0.25

− 4.03

3.78

0.132

4.03

2.15

0.47

 G

7.33

0.28

− 3.81

3.53

0.142

3.81

2.05

0.49

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