Accession Number : AD1043036

Title :   Tunable Artificial Receptor as a Chemical Sensor for V- and G-agents

Descriptive Note : Technical Report,01 Mar 2010,01 Jun 2012


Personal Author(s) : Zehnder,Donald II W ; Shaw,John R

Full Text :

Report Date : 01 Jun 2012

Pagination or Media Count : 131

Abstract : Battelle investigated the development of a tunable artificial receptor designed with a sliding ring ( e.g., Host-[2]rotaxane) that detects the presence of V- and G- nerve agents. The ultimate purpose for this work is to develop a tunable hazard mitigation system capable of capturing, detecting, and destroying chemical agents. Agent capture occurs by the receptor's use of two cooperative non-covalent interactions: hydrophobic binding and salt-bridging. Agent capture efficiency was evaluated using Soman (GD). GD was effectively bound in water at I 0-5 M demonstrating the potential ability to sequester GD for subsequent decontamination. Computational studies were performed by modeling docking interactions using EPP, GA, and GD to understand the nature of the binding motifs. Two binding motifs are suggested for the EPP complex, a phenyl-in and an ethyl-in mode. The phenyl group inside the cyclophane is significantly more strongly bound than the EPP complex with the ethyl group inside the cyclophane. Both binding motifs show stable binding energies ranging from O - 5 kcal/mol which is expected for hydrophobic interactions. This finding supports the cross-over use of cyclophanes as design elements for capturing chemical agents in artificial receptor systems.

Descriptors :   chemical warfare agents , sodium compounds , physical properties , magnesium compounds , g agents , column chromatography , chemical detectors , nerve agents , G AGENTS , V AGENTS , Fluorescence , ROTAXANES

Subject Categories : Chemical, Biological and Radiological Warfare
      Miscellaneous Detection and Detectors

Distribution Statement : APPROVED FOR PUBLIC RELEASE