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- In relation to this article, we declare that there is no conflict of interest.
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Received March 12, 2014
Accepted April 29, 2014
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Reaction mechanisms for dithiothreitol as a measure of particulate matter induced oxidative potential activity by density functional theory
School of Chemistry and Chemical Engineering, Shandong University, Jinan 250100, China 1Beijing Center for Physical and Chemical Analysis, Beijing 100089, China
Korean Journal of Chemical Engineering, July 2014, 31(7), 1115-1119(5), 10.1007/s11814-014-0131-2
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Abstract
The measurement of particulate matter induced oxidative potential activity by dithiothreitol (DTT) as an alternative quantitative method has been of recent interest. The mechanism of this process is not well understood. Proposed mechanisms often involve formation of the hydrogen peroxide as the final step. Evidence suggests that this may not be the dominant route. We applied computational methods to determine a possible alternative mechanism in the presence of .OH radical production. An energetically favored mechanism was found for DTT-chemical reactivity reaction which is consistent with previously reported experimental results.
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Cho AK, Sioutas C, Miguel AH, Kumagai Y, Schmitz DA, Singh M, Eiguren-Fernandez A, Froines JR, Environ. Res., 99, 40 (2005)
Ntziachristos L, Froines JR, Cho AK, Sioutas C, Part. Fibre Toxicol., 4, 5 (2007)
Sacks JD, Stanek LW, Luben TJ, Johns DO, Buckley BJ, Brown JS, Ross M, Environ. Health Persp., 119, 446 (2011)
Park YJ, Lim LJ, Song H, Environ. Eng. Res., 18, 139 (2013)
Charrier JG, Anastasio C, Atmos. Chem. Phys., 12, 9321 (2012)
Lin P, Yu JZ, Environ. Sci. Technol., 45, 10362 (2011)
McWhinney RD, Badali K, Liggio J, Li SM, Abbatt JP, Environ. Sci. Technol., 47, 3362 (2013)
Verma V, Rico-Martinez R, Kotra N, King L, Liu J, Snell TW, Weber RJ, Environ. Sci. Technol., 46, 11384 (2012)
Kam W, Ning Z, Shafer MM, Schauer JJ, Sioutas C, Environ. Sci. Technol., 45, 6769 (2011)
Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Montgomery JA, Vreven T, Kudin KN, Burant JC, Millam JM, Iyengar SS, Tomasi J, Mennucci B, eds, Gaussian Inc., Pittsburgh, PA (2003)
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Li Y, Zhu T, Zhao JC, Xu BY, Environ. Sci. Technol., 46, 10302 (2012)
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