Mechanistic Insight into the Degradation of Nitrosamines via Aqueous-Phase UV Photolysis or a UV-Based Advanced Oxidation Process: Quantum Mechanical Calculations

Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry
Daisuke Minakata, Erica Coscarelli

Abstract

Nitrosamines are a group of carcinogenic chemicals that are present in aquatic environments that result from byproducts of industrial processes and disinfection products. As indirect and direct potable reuse increase, the presence of trace nitrosamines presents challenges to water infrastructures that incorporate effluent from wastewater treatment. Ultraviolet (UV) photolysis or UV-based advanced oxidation processes that produce highly reactive hydroxyl radicals are promising technologies to remove nitrosamines from water. However, complex reaction mechanisms involving radicals limit our understandings of the elementary reaction pathways embedded in the overall reactions identified experimentally. In this study, we perform quantum mechanical calculations to identify the hydroxyl radical-induced initial elementary reactions with N-nitrosodimethylamine (NDMA), N-nitrosomethylethylamine, and N-nitrosomethylbutylamine. We also investigate the UV-induced NDMA degradation mechanisms. Our calculations reveal that the alkyl side chains of nitrosamine affect the reaction mechanism of hydroxyl radicals with each nitrosamine investigated in this study. Nitrosamines with one- or two-carbon alkyl chains caused the delocalization of the elec...Continue Reading

References

Oct 1, 1995·Free Radical Biology & Medicine·S Goldstein, G Czapski
Sep 15, 1993·Biochemical and Biophysical Research Communications·S Padmaja, R E Huie
Jul 1, 2004·Environmental Science & Technology·Stephen P MezykDavid M Bartels
Feb 16, 2006·Environmental Science & Technology·Changha LeeJeyong Yoon
Mar 9, 2007·The Journal of Chemical Physics·Larry A CurtissKrishnan Raghavachari
Sep 19, 2007·Environmental Science & Technology·Nicholas A LandsmanStephen P Mezyk
Jun 22, 2011·Environmental Science & Technology·Daisuke MinakataJohn Crittenden
Nov 3, 2012·Chemical Society Reviews·Carlo Adamo, Denis Jacquemin
Feb 20, 2014·Physical Chemistry Chemical Physics : PCCP·Adèle D LaurentDenis Jacquemin
Nov 5, 2014·Environmental Science & Technology·Daisuke MinakataJohn C Crittenden
Mar 15, 2015·Water Research·Tianjiao Guo, James D Englehardt

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Methods Mentioned

BETA
electron paramagnetic resonance

Software Mentioned

Gaussian

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