The Science of The Total Environment, Journal Year: 2017, Volume and Issue: 621, P. 1615 - 1625
Published: Oct. 18, 2017
Language: Английский
The Science of The Total Environment, Journal Year: 2017, Volume and Issue: 621, P. 1615 - 1625
Published: Oct. 18, 2017
Language: Английский
Nature Water, Journal Year: 2024, Volume and Issue: 2(1), P. 14 - 30
Published: Jan. 17, 2024
Language: Английский
Citations
30Water Research, Journal Year: 2021, Volume and Issue: 210, P. 118026 - 118026
Published: Dec. 30, 2021
Language: Английский
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74Water Research, Journal Year: 2024, Volume and Issue: 254, P. 121389 - 121389
Published: Feb. 27, 2024
Language: Английский
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9Current Opinion in Biotechnology, Journal Year: 2016, Volume and Issue: 41, P. 122 - 129
Published: Sept. 2, 2016
Language: Английский
Citations
62Current Opinion in Biotechnology, Journal Year: 2016, Volume and Issue: 41, P. 99 - 107
Published: June 14, 2016
Language: Английский
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57The Science of The Total Environment, Journal Year: 2017, Volume and Issue: 615, P. 20 - 28
Published: Oct. 17, 2017
Language: Английский
Citations
50The Science of The Total Environment, Journal Year: 2022, Volume and Issue: 838, P. 155946 - 155946
Published: May 13, 2022
Language: Английский
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26Water Air & Soil Pollution, Journal Year: 2023, Volume and Issue: 234(12)
Published: Nov. 30, 2023
Language: Английский
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13Chemical Engineering Journal, Journal Year: 2018, Volume and Issue: 347, P. 111 - 118
Published: April 7, 2018
Language: Английский
Citations
45ACS Catalysis, Journal Year: 2017, Volume and Issue: 7(8), P. 5294 - 5307
Published: June 26, 2017
Reductive dehalogenation involving cobalamin has been proved to be a promising strategy for decontamination of the polluted environment. However, cob(I)alamin can act both as strong reductant and powerful nucleophile, thus, several competing pathways may involved. This work uses experimentally calibrated density functional theory on realistic model resolve controversies cobalamin-mediated reduction chloroethylenes by exploring mechanisms electron transfer, nucleophilic substitution, addition. The computational results provide molecular-level insight into reacting with cob(I)alamin: computed ratios inner-sphere outer-sphere perchloroethylene trichloroethylene are 17:1 3.5:1, respectively, in accord corresponding experimental >10:1 >2.3:1, while pathway other less-chlorinated ethylenes is hampered high barriers (>25 kcal/mol). Thus, new mechanistic picture obtained which highly chlorinated primarily react via an nucleophilic-substitution pathway, whereas mainly through nucleophilic-addition pathway. Especially, quantitative comparison standard potentials between formed chlorinated-cobalamin cob(II)alamin/cob(I)alamin couple used distinguish whether proceed or not, linear free-energy relationships have developed predict reductive reactivity within given mechanism. Finally, we propose dual-isotope analyses distinguishing various environmental mechanisms.
Language: Английский
Citations
43