Binding thiourea derivatives with dimethyl methylphosphonate for sensing nerve agents.

ABSTRACT: In an effort to develop efficient substrates to sense organophosphonate nerve agents, we used the density-functional theory calculations to determine binding energies and geometries of 1 : 1 complexes formed between dimethyl methylphosphonate (DMMP) and 13 thiourea derivatives (TUn), including four newly-synthesized ones (n = 10-13). The four new thiourea derivatives have a 3,5-bis-(trifluoromethyl)phenyl group as one N-substituent and an alkylphenyl group with zero to three methylene linkages as the other N-substituent. The calculated geometries show that intermolecular double H-bonding is the most important factor influencing the formation of stable complexes at the molecular level. When the calculated binding energies were compared with the receptor efficiencies of the cor

SUBMITTER: Chung YK 

PROVIDER: S-EPMC9062500 | biostudies-literature | 2019 Apr

REPOSITORIES: biostudies-literature