DFT calculations, microsynthesis and characterization of isopropyl methylphosphonoselenofluoridate [sarin-Se

Abstract

Isopropyl methylphosphonoselenofluoridate (sarin-Se) was synthesized in order to determine its analytical data and to compare them as well as its reactivity parameters with those of sarin. After synthesis, sarin-Se was characterized using 1H, 13 C and 31P NMR spectroscopy and high resolution mass spectrometry (HRMS). 1H and 13 C NMR chemical shifts were also calculated using density functional theory (DFT) and compared with experimental data, showing a close agreement. Electrophilicity indices of sarin and sarin-Se were calculated at B3LYP/6-31++G (2d, 2p) level of theory. HOMO-LUMO analysis provides a basis to explain electrophilic nature of sarin-Se and sarin, which are almost similar. Based on calculated data, 31P NMR chemical shift and the reactivity of sarin-Se towards some enzymes such as acetylcholinesterase and albumin were explained.