Computational Mechanistic Insights on the NO Oxidation Reaction Catalyzed by Non-Heme Biomimetic Cr-N-Tetramethylated Cyclam Complexes
Abstract
:1. Introduction
2. Results and Discussion
2.1. Structural Aspects
2.2. NO Conversion Mechanism
3. Materials and Methods
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Conflicts of Interest
Abbreviations
TMC | N-tetramethylated cyclam I |
NODs | Nitric oxide dioxygenases |
PES | Potential Energy Surface |
IRC | Intrinsic reaction coordinate |
SMD | Solvation model based on the quantum mechanical charge density |
NBO | Natural Bond Orbital |
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12-TMC | 13-TMC | 14-TMC | 15-TMC | |
---|---|---|---|---|
Cr-Cl | 2.277 | 2.424 | 2.311 | 2.347 |
Cr-Oa | 1.887 | 1.972 | 1.919 | 1.894 |
Cr-Ob | 2.598 | 2.716 | 2.999 | 2.902 |
O-O | 1.299 | 1.315 | 1.307 | 1.304 |
Cr-O-O | 107.8 | 109.9 | 135.9 | 129.4 |
12-TMC | 13-TMC | 14-TMC | 15-TMC | |
---|---|---|---|---|
ES_trans | 3.7502 | 3.7502 | 3.7502 | 3.7502 |
ES_cis | 3.7502 | 3.7502 | 3.7502 | 3.7502 |
TS1_trans | 3.7502 | 3.7524 | 3.7502 | 3.7502 |
TS1_cis | 3.7507 | 3.7507 | 3.7506 | 3.7507 |
INT | 3.7519 | 3.8107 | 3.7519 | 3.7520 |
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Marino, T.; Fortino, M.G.; Russo, N.; Toscano, M.; Alberto, M.E. Computational Mechanistic Insights on the NO Oxidation Reaction Catalyzed by Non-Heme Biomimetic Cr-N-Tetramethylated Cyclam Complexes. Int. J. Mol. Sci. 2019, 20, 3955. https://doi.org/10.3390/ijms20163955
Marino T, Fortino MG, Russo N, Toscano M, Alberto ME. Computational Mechanistic Insights on the NO Oxidation Reaction Catalyzed by Non-Heme Biomimetic Cr-N-Tetramethylated Cyclam Complexes. International Journal of Molecular Sciences. 2019; 20(16):3955. https://doi.org/10.3390/ijms20163955
Chicago/Turabian StyleMarino, Tiziana, Maria Grazia Fortino, Nino Russo, Marirosa Toscano, and Marta Erminia Alberto. 2019. "Computational Mechanistic Insights on the NO Oxidation Reaction Catalyzed by Non-Heme Biomimetic Cr-N-Tetramethylated Cyclam Complexes" International Journal of Molecular Sciences 20, no. 16: 3955. https://doi.org/10.3390/ijms20163955