Oxovanadium(V/IV) Complexes as Redox Mediators for Biofuel Cells: Physical, Magnetic, and Electrochemical Characterization, DFT and Molecular Docking
Abstract
:1. Introduction
2. Materials and Methods
2.1. Synthetic Procedures
2.1.1. General Information
2.1.2. Synthesis of 1 and 2
2.1.3. Docking of 1 and 2 with Laccase
2.2. Measurements
2.2.1. Physical Measurements of 1 and 2
2.2.2. Electrochemical Measurements of 1 and 2
2.2.3. Magnetic Measurements of 1 and 2
2.2.4. Electrochemical Measurements of 1 and 2 Docked into Laccase
2.2.5. Magnetic Measurements of 1 and 2 Docked into Laccase
2.2.6. Computational Methods
3. Results and Discussion
4. Conclusions
Author Contributions
Funding
Data Availability Statement
Conflicts of Interest
References
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Ion Pair of 1 | Ion Pair of 1 [32] (as Previously Reported) | Ion Pair of 2 | Attribution |
---|---|---|---|
3459, 2941 | 3482, 3373, 2935 | 3336, 2919 | ν(C-H); ν(N-H) |
3162, 3102 | 3229, 3082 | 3196 | νs(O-H); νas(O-H) |
- | - | 2363 | ν(N-H...O) |
1644 | 1639 | 1654 | νas(COO) |
1561 | 1559 | - | ν(C=C) |
1382 | 1397 | 1398 | νs(COO) |
- | - | 1297 | ν(C-NH2) |
1253, 1212 | 1236, 1212 | 1170,1121 | ν(C-N) |
1068 | 1061 | - | δ(O-H) |
994 | 951 | 964 | ν(V=O) |
891 | 891 | - | δ(N-H) |
808 | 802 | 800 | γ(C-N); γ(C-C) |
552, 479 | 530, 478 | 537 | ν(V-O) |
Bond Name | Distance (Å) | Bond Category | Bond Type |
---|---|---|---|
C2:H6—A:ALA80:O | 1.94933 | Hydrogen bond | Conventional hydrogen bond |
C2:H5—A:ALA80:O | 1.98495 | Hydrogen bond | Conventional hydrogen bond |
C2:H4—A:SER113:O | 2.14896 | Hydrogen bond | Conventional hydrogen bond |
A:HIS111:HD1—C2:O7 | 2.65241 | Hydrogen bond | Conventional hydrogen bond |
C2:H1—A:GLU460:OE1 | 2.65976 | Hydrogen bond | Conventional hydrogen bond |
A:HIS111:HA—C2:O6 | 2.74924 | Hydrogen bond | Carbon hydrogen bond |
A:ALA80—C2 | 4.35591 | Hydrophobic | Pi-Alkyl |
A:PRO346—C2 | 5.29772 | Hydrophobic | Pi-Alkyl |
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Katsuumi, N.; Sehimi, H.; Pradhan, S.; Kim, S.; Haraguchi, T.; Akitsu, T. Oxovanadium(V/IV) Complexes as Redox Mediators for Biofuel Cells: Physical, Magnetic, and Electrochemical Characterization, DFT and Molecular Docking. Compounds 2021, 1, 15-28. https://doi.org/10.3390/compounds1010003
Katsuumi N, Sehimi H, Pradhan S, Kim S, Haraguchi T, Akitsu T. Oxovanadium(V/IV) Complexes as Redox Mediators for Biofuel Cells: Physical, Magnetic, and Electrochemical Characterization, DFT and Molecular Docking. Compounds. 2021; 1(1):15-28. https://doi.org/10.3390/compounds1010003
Chicago/Turabian StyleKatsuumi, Natsuki, Hiba Sehimi, Sayantan Pradhan, Sanyobi Kim, Tomoyuki Haraguchi, and Takashiro Akitsu. 2021. "Oxovanadium(V/IV) Complexes as Redox Mediators for Biofuel Cells: Physical, Magnetic, and Electrochemical Characterization, DFT and Molecular Docking" Compounds 1, no. 1: 15-28. https://doi.org/10.3390/compounds1010003