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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 30, Number 6
BKCSDE 30(6)
June 20, 2009 

Theoretical and Experimental 31P NMR and ESI-MS Study of Hg2+ Binding to Fenitrothion
In Sun Koo*, Dildar Ali, Kiyull Yang, Gary W vanLoon, Erwin Buncel
Fenitrothion (FN), 31P NMR chemical shift, Electrospray ionization mass spectrometry (ESIMS),
Density functional theory (DFT), Hg2+-FN complex
We present the theoretical and experimental results of 31P NMR and low energy CID MS/MS study of Hg2+ binding to fenitrothion (FN). The calculated 31P NMR chemical shifts order for FN with Hg2+ complex is in good agreement with experimental 31P NMR chemical shifts order. The experimental and theoretical 31P NMR study of organophosphorus pesticide with Hg2+ gives to important information for organophosphorus pesticide metal complexes. ESI-MS and low energy CID MS/MS experiments of Hg2+-FN complexes combined with accurate mass measurements give insight into the metal localization and allow unambiguous identification of fragments and hydrolysis products.
1257 - 1261
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