Theoretical Investigation on the Selective Hydroxyl Radical–Induced Decolorization of Methylene-Blue-Dyed Polymer Films
Abstract
:1. Introduction
2. Methods
3. Results and Discussion
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Conflicts of Interest
Sample Availability
References
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MB/P | Reactive Energy (kcal/mole) | Complexation Energy (kcal/mole) | |||
---|---|---|---|---|---|
B3LYP/6-31G(d)//B3LYP/6-31G(d) | B3LYP/6-31+G(d,p)//B3LYP/6-31G(d) | B3PW91/6-31+G(d,p)//B3LYP/6-31+G(d,p) | |||
GD3 | in Water (SCRF) | GD3+BSSE | |||
1 | 0.00 | 0.00 | 0.00 | 0.00 | −66.67 |
2 | 12.80 | 11.86 | 7.32 | 2.33 | −59.18 |
3 | 14.39 | 17.96 | 9.83 | 1.66 | −39.49 |
4 | 13.82 | 14.17 | 10.03 | 2.17 | −57.37 |
5 | 21.42 | 22.29 | 24.29 | 9.48 | −22.22 |
6 | 21.16 | 19.45 | 25.04 | 18.79 | −41.39 |
7 | 30.89 | 27.08 | 25.17 | 14.30 | −48.87 |
8 | 23.34 | 23.51 | 28.59 | 10.25 | −19.11 |
9 | 26.62 | 23.82 | 29.41 | 8.38 | −17.15 |
MB/P | N···O | C···O | ||||||
---|---|---|---|---|---|---|---|---|
Distance (Å) | Distance (Å) | |||||||
Position | B3LYP/ 6-31G(d) | B3LYP/ 6-31+G(d,p) | Difference | Position | B3LYP/ 6-31G(d) | B3LYP/ 6-31+G(d,p) | Difference | |
1 | none | – | – | – | C2,O55 | 3.141 | 3.503 | +0.36 |
C35,O138 | 3.191 | 5.165 | +1.97 | |||||
2 | none | – | – | – | C3,O144 | 3.253 | 3.311 | +0.06 |
C23,O69 | 3.313 | 3.333 | +0.11 | |||||
3 | none | – | – | – | C13,O55 | 3.183 | 3.350 | +0.17 |
C2,O120 | 3.191 | 3.349 | +0.16 | |||||
C1,O120 | 3.224 | 3.758 | +0.53 | |||||
C11,O144 | 3.229 | 3.393 | +0.16 | |||||
4 | N22,O144 | 2.942 | 2.952 | +0.01 | C11,O69 | 2.890 | 3.067 | +0.18 |
N21,O69 | 3.007 | 3.048 | +0.04 | C12,O69 | 3.056 | 3.220 | +0.16 | |
C8,O55 | 3.094 | 3.270 | +0.18 | |||||
C31,O69 | 3.111 | 3.168 | +0.06 | |||||
5 | N22,O69 | 2.990 | 2.974 | −0.02 | C5, O69 | 3.159 | 3.226 | +0.07 |
N22,O55 | 3.050 | 3.081 | +0.03 | C31,O138 | 3.191 | 3.522 | +0.33 | |
6 | none | – | – | – | C27,O123 | 3.255 | 3.722 | +0.47 |
C23,O123 | 3.284 | 3.372 | +0.09 | |||||
7 | N20,O132 | 3.205 | 3.341 | −0.14 | none | – | – | – |
8 | N22,O144 | 2.817 | 2.838 | +0.02 | none | – | – | – |
9 | N22,O53 | 2.954 | 2.844 | −0.11 | none | – | – | – |
MB/SA | Reactive Energy (kcal/mole) | Complexation Energy (kcal/mole) | |||
---|---|---|---|---|---|
B3LYP/6-31G(d)//B3LYP/6-31G(d) | B3LYP/6-31+G(d,p)//B3LYP/6-31G(d) | B3PW91/6-31+G(d,p)//B3LYP/6-31G(d) | |||
GD3 | in Water (SCRF) | GD3+BSSE | |||
1 | 0.00 | 0.00 | 0.00 | 0.00 | −93.19 |
2 | 5.53 | 4.35 | 9.25 | 4.17 | −69.54 |
3 | 6.75 | 5.66 | 8.68 | 1.55 | −68.69 |
4 | 8.56 | 1.19 | 16.71 | 0.67 | −78.52 |
5 | 12.16 | 8.18 | 13.00 | 2.75 | −87.91 |
6 | 15.90 | 9.59 | 28.00 | 14.48 | −57.42 |
7 | 17.12 | 10.05 | 31.90 | 17.45 | −52.18 |
8 | 21.29 | 13.97 | 27.32 | 8.86 | −53.13 |
9 | 24.24 | 17.80 | 29.93 | 9.52 | −60.17 |
MB/SA | N···O | C···O | S···O | |||
---|---|---|---|---|---|---|
B3LYP/6-31G(d) | ||||||
Position | Distance (Å) | Position | Distance (Å) | Position | Distance (Å) | |
1 | none | none | C3,O106 | 3.032 | S19,O106 | 3.215 |
C27,O121 | 3.223 | |||||
2 | N20,O117 | 2.961 | C2,O113 | 3.127 | none | none |
C35,O59 | 3.236 | |||||
C1,O117 | 3.254 | |||||
3 | none | none | C2,O113 | 3.200 | none | none |
C35,O59 | 3.201 | |||||
4 | none | none | C2,O63 | 3.243 | S19,O59 | 3.256 |
S19,O63 | 3.118 | |||||
5 | none | none | C8,O108 | 3.034 | S19,O108 | 3.477 |
C31,O62 | 3.244 | |||||
C12,O62 | 3.299 | |||||
6 | none | none | None | none | none | none |
7 | N20,O57 | 3.176 | C27,O57 | 3.193 | none | none |
8 | none | none | C8,O60 | 2.956 | S19,O60 | 3.269 |
C7,O60 | 3.165 | |||||
9 | none | none | C35,O60 | 3.194 | none | none |
Property | Formula | AOS | ||
---|---|---|---|---|
OH Radical | H2O2 | O3 | ||
LUMO energy (eV) | ELUMO a | −6.59 a | 0.57 | −4.90 |
HOMO energy (eV) | EHOMO | −7.26 | −6.71 | −8.98 |
Energy gap (eV) | Eg = ELUMO − EHOMO | 0.67 | 7.27 | 4.08 |
Hardness | η = Eg/2 | 0.34 | 3.64 | 2.04 |
Softness | σ =1/η | 2.98 | 0.27 | 0.49 |
Electronegativity | χ = −(ELUMO + EHOMO)/2 | 6.93 | 3.07 | 6.94 |
Property | Structure | ||||
---|---|---|---|---|---|
MB | Pullulan | Sodium Alginate | MB/Pullulan | MB/Sodium Alginate | |
LUMO energy (eV) | −3.23 | 0.81 | −2.05 | −3.49 | −3.21 |
HOMO energy (eV) | −5.72 a | −6.73 | −5.40 | −5.97 | −5.63 |
Energy gap (eV) | 2.49 | 7.54 | 3.35 | 2.49 | 2.41 |
Hardness | 1.25 | 3.77 | 1.68 | 1.24 | 1.21 |
Softness | 0.80 | 0.27 | 0.60 | 0.80 | 0.83 |
Electronegativity | 4.48 | 2.96 | 3.73 | 4.73 | 4.42 |
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Temeeprasertkij, P.; Iwaoka, M.; Iwamori, S. Theoretical Investigation on the Selective Hydroxyl Radical–Induced Decolorization of Methylene-Blue-Dyed Polymer Films. Computation 2022, 10, 169. https://doi.org/10.3390/computation10100169
Temeeprasertkij P, Iwaoka M, Iwamori S. Theoretical Investigation on the Selective Hydroxyl Radical–Induced Decolorization of Methylene-Blue-Dyed Polymer Films. Computation. 2022; 10(10):169. https://doi.org/10.3390/computation10100169
Chicago/Turabian StyleTemeeprasertkij, Pasika, Michio Iwaoka, and Satoru Iwamori. 2022. "Theoretical Investigation on the Selective Hydroxyl Radical–Induced Decolorization of Methylene-Blue-Dyed Polymer Films" Computation 10, no. 10: 169. https://doi.org/10.3390/computation10100169