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A Density Functional Theory Study toward Ring-Opening Reaction Mechanisms of 2,4,6-Trinitrotoluene’s Meisenheimer Complex for the Biodegradation of Old Yellow Enzyme Flavoprotein Reductase
[Image: see text] The subsequent degradation pathway of the dihydride–Meisenheimer complex (2H(–)–TNT), which is the metabolite of 2,4,6-trinitrotoluene (TNT) by old yellow enzyme flavoprotein reductases of yeast and bacteria, was investigated computationally at the SMD/TPSSH/6-311+G(d,p) level of t...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical Society
2020
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7512433/ https://www.ncbi.nlm.nih.gov/pubmed/32984681 http://dx.doi.org/10.1021/acsomega.0c02162 |