Experimental and theoretical studies of hydrolysis of nerve agent sarin by binuclear zinc biomimetic catalysts》.pdfVIP

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Experimental and theoretical studies of hydrolysis of nerve agent sarin by binuclear zinc biomimetic catalysts》.pdf

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Experimental and theoretical studies of hydrolysis of nerve agent sarin by binuclear zinc biomimetic catalysts》.pdf

Chemical Physics 457 (2015) 70–77 Contents lists available at ScienceDirect Chemical Physics journal homepage: www.elsevi /locate/chemphys Experimental and theoretical studies of hydrolysis of nerve agent sarin by binuclear zinc biomimetic catalysts Nan Guo a, Jin-Yi Zhong a,⇑, Shi-Lu Chen b,⇑, Jing-Quan Liu a, Qi Min a, Rui-Xue Shi a a Institutute of Chemical Defence, Changping District, Beijing 102205, PR China b School of Chemistry, Beijing Institute of Technology, Beijing 100081, PR China a r t i c l e i n f o a b s t r a c t Article history: A complex (ZnL1) of 2,2-(2-hydroxy-5-methyl-1,3-phenylene)bis(methylene)bis ((pyridin-2-yl- Received 28 February 2015 methyl)azanediyl)diethanol (this ligand is named by L1) functionalized with two Zn(II) centers, has been In ﬁnal form 16 May 2015 previously suggested to be a structural model for binuclear zinc phosphotriesterases (PTEs) and proven to Available online 1 June 2015 be an effective catalyst for the hydrolysis of bis(2,4-dinitrophenyl)phosphate (BDNPP). In this paper, ZnL1 was further found to have a high catalytic activity for the hydrolysis of isopropyl methylphosphonoﬂu- Keywords: oridate (sarin, GB) with kcat/Km = 0.051 s1 M1 at 303 K, examined by on-site NMR analysis. The subse- Nerve agent quent density functional theory (DFT) calculations i