Molecular modelling of a chemodosimeter for the selective detection of As(III) ion in water

Journal of Chemical Sciences

Swapan K Pati1¹  Sairam S Mallajosyula¹  Ayan Datta¹  Usha H¹ 

[1] Theoretical Sciences Unit, Jawaharlal Nehru Center for Advanced Scientific Research, Jakkur Campus, Bangalore 560 064$$

关键词: Density functional theory;    chemodosimeter;    arsenic detection.;   

DOI  :  

来源: Indian Academy of Sciences

【 摘 要 】

We have modelled for the first time a chemodosimeter for As(III) detection in water. The chemodosimeter modelled is a 1,3-dithiole-2-thione derivative with an anthracene unit which has been previously described as a chemodosimeter for Hg(II) detection. Quantum chemical calculations at the DFT level have been used to describe the binding energies and selectivity of the chemodosimeter. We find that the dosimeter action is intrinsically dependent on the thiophillic affinity and the coordination sphere of the metal ion. Binding studies for a series of metal ions: Pb(II), Cd(II), Hg(II), Ni(II) and As(III) followed by an analysis of the complete reaction pathway explains the high selectivity of the dosimeter towards As(III). The dosimeter efficiency is calculated as 66% for As(III)-ion.

【 授权许可】

Unknown