Ab initio quantum chemical calculations have been performed to study the adsorption of trichlorophosphate, dimethyl methylphosphonate, and Sarin via hydrogen bonding to Si-OH groups on the amorphous SiO2 (a-SiO2) surface. Two SiO2 models are used: a small Si5O7H8 “cagelike” cluster and a larger Si21O56H28 structure designed to approximate the local environment in a-SiO2. In the latter case, reg...

The thermochemistry and kinetics of organophosphorus compounds were studied, with BAC-MP4 method estimations as a basis and PM3 semi-empirical estimations for many new compounds. New group additivity values were proposed for enthalpies of formation at 298 K, and entropies and heat capacities of species involving pentavalent phosphorus bonded to carbon, hydrogen, oxygen, fluorine, nitrogen, and ...

From literature data on partition coefficients and in some cases solubilities in nonaqueous solvents we have been able to determine Abraham descriptors for several series of organophosphorus compounds including the dialkyl- and diaryl-phosphates (dialkylphosphoric acids), trialkyl- and triphenyl-phosphates, dialkylphosphinic acids and diphenylphosphinic acid, trialkyl- and triaryl-phosphine oxi...

A strategy for combined experimental and computational screening of candidate carbonaceous materials for capturing highly volatile nerve agents at ambient temperature using physisorption. Based on theoretical calculations of Henry constants and zero-coverage adsorption enthalpies for sarin and DMMP (its common stimulant) adsorbed in model slit-shaped carbon pores at 298 K, we found the followin...

Colorimetry is an important on-site detection method for organophosphorus compounds. O-Ethyl S-(2-diisopropylaminoethyl) methylphosphonothioate (VX) recognized as one of the deadliest chemical agents, and rapid VX great significance to public safety. In this paper, a squaraine derivative was synthesized probe molecules, sensing characteristics in colorimetric solution system containing tetrabut...

The duplex stabilities of various phosphorothioate, methylphosphonate, RNA and 2'-OCH3 RNA analogs of two self-complementary DNA 14-mers are compared. Phosphorothioate and/or methylphosphonate analogs of the two sequences d(TAATTAATTAATTA) [D1] and d(TAGCTAATTAGCTA) [D2] differ in the number, position, or chirality (at the 5' terminal linkage) of the modified phosphates. Phosphorothioate deriva...

Dimetyl metylphosphonate (DMMP) is a simulant of sarin, which representative nerve agents. Sarin an organophosphorus toxic compound that inhibitor acetylcholinesterase, paralyzing human neurotransmission and the autonomic nervous system. Detection these agents has been considered important for safety issues to prevent terrorism counter military threats. Although there have various studies on se...