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...

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Detalles Bibliográficos
Autores principales: Zhou, Yang, Yang, Zhilin, Wei, Tong, Gu, Lingzhi, Zhu, Yongbing
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2020
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

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