Density functional theory explorations of parathion and paraoxon hydrolysis as a function of the underlying alkaline environment-Reference-Cited by-同舟云学术

Density functional theory explorations of parathion and paraoxon hydrolysis as a function of the underlying alkaline environment

Published:2022 Issue:12 Volume:24 Page:2249-2262
ISSN:2050-7887
Container-title:Environmental Science: Processes & Impacts
language:en
Short-container-title:Environ. Sci.: Processes Impacts

Author:

Bresnahan Caitlin G.¹²^ORCID,McAlexander Harley R.²^ORCID,Woodley Christa M.²^ORCID,Shukla Manoj K.²^ORCID

Affiliation:

1. Oak Ridge Institute for Science and Education, Oak Ridge, Tennessee, USA

2. US Army Corps of Engineers, Engineer Research and Development Center, Environmental Laboratory, Vicksburg 39180, Mississippi, USA

Abstract

DFT studies of parathion degradation showed the existence of a pentacoordinate intermediate, elucidated pH effects, and verified experimental findings such as parathion's preference to form 4-nitrophenol.

Publisher

Royal Society of Chemistry (RSC)

Subject

Management, Monitoring, Policy and Law,Public Health, Environmental and Occupational Health,Environmental Chemistry,General Medicine

Link

http://pubs.rsc.org/en/content/articlepdf/2022/EM/D2EM00296E

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