Insight of UV-vis spectra and atmospheric implication for the reaction of ˙OH radical towards glyphosate herbicide and its hydrates?

RSC Advances Pub Date: 2021-05-04 DOI: 10.1039/D1RA01591E

Abstract

The rate constant of the reactions of ˙OH radicals with glyphosate (GPS) and its hydrates (GPS(H2O)n=1–3) were evaluated using the dual method M06-2X/6-311++G(df,p)//6-31+G(df,p) over the temperature range of 200–400 K. The results served to estimate the atmospheric lifetime along with the photochemical ozone creation potential (POCP). The calculations yielded an atmospheric lifetime of 2.34 hours and a POCP of 24.7 for GPS. Upon addition of water molecules, there is an increase of lifetime and decrease of POCP for water monomer and water dimer. The POCP for water trimer is slightly above the gaseous GPS. However, the POCPs of GPS and its hydrates are comparable to that of alkanes. The GPS and its hydrates were found to be a potential reservoir of CO2. The acidification potential (AP) of GPS was found to be 0.189 and decreases upon addition of water molecules. This shows negligible contribution to rain acidification as the AP is less than that of SO2. The UV-vis spectra were attained using the M06-L/6-311++G(3df,3pd) method and cover the range 160–260 nm which fits well with experiment.

Graphical abstract: Insight of UV-vis spectra and atmospheric implication for the reaction of ˙OH radical towards glyphosate herbicide and its hydrates
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