A set of triple-resonance nuclear magnetic resonance experiments for structural characterization of organophosphorus compounds in mixture samples

H(C)Ag: a triple resonance NMR experiment for 109Ag detection in labile silver‐carbene complexes

“…Although 3 J HC connecting the carbene carbon with the imidazole ring protons is rather small (2.8 and 3.2 Hz in 1 homo and 1 hetero , respectively), it is not affected by exchange, so that a two-step out-and-back inverse detection of 109 Ag seems possible. In order to keep it simple and robust towards pulse imperfections, the H(C)Ag experiment was implemented as straightforward extension of the conventional 13 C-HMQC scheme rather than a sequence of INEPT steps (Fig.…”

“…Proton‐detected triple resonance techniques are well established in biomolecular NMR spectroscopy but still have only occasionally been applied to organic or organometallic compounds. The few applications reported in literature include combinations of nuclei such as 1 H− 13 C− 31 P, 1 H− 13 C− 19 F, 1 H− 13 C− 119 Sn, 1 H− 13 C− 29 Si, 1 H− 13 C− 195 Pt, 1 H−( 31 P)− 13 C, 1 H−( 31 P)− 15 N and 1 H−( 31 P)− 183 W, 1 H−( 29 Si)− 13 C, 1 H−( 13 C)− 77 Se and 1 H−( 77 Se)− 13 C, 1 H−( 119 Sn)− 183 W and 1 H−( 119 Sn)− 57 Fe and were used to either assign resonances of nuclei that are not directly coupled to 1 H or to obtain resonances of highly insensitive nuclei in the first place. Triple resonance experiments may be accomplished either as full 3D version or as 2D version employing one of the nuclei as relay nucleus without separate frequency evolution (usually denoted in parentheses).…”

Experimental and computational study of the inclusion complexes of β-cyclodextrin with the chemical warfare agent soman (GD) and commonly used simulants

“…Standard methods for Job plot analysis were conducted, and the solutions checked for degradation of GD to furnish PMP as would be evidenced by the appearance of a singlet in the 31 P NMR at 28.6 ppm (see ESI; † lit. 26 25.99 ppm) over the course of the experiment. This was estimated to be <5% degradation, and as such unlikely to signicantly inuence the complex stoichiometry determination.…”

CI and DFT Studies of the Adsorption of the Nerve Agent Sarin on Surfaces

“…A great deal of experimental and computational work has been devoted to adsorption and interaction of OP warfare agents or stimulants with different surfaces, including silica, , carbonaceous nanoporous materials, and metal-oxide surfaces. − To the authors’ knowledge, adsorption of sarin on the surfaces of the present work, graphane, graphene, and CaO, has not been previously considered, while there exists a previous theoretical investigation of sarin physisorbed as well as chemisorbed on model MgO surfaces . The structure of gas phase sarin has also been investigated extensively − by spectroscopic methods and by electronic-structure calculations. Furthermore, dissociation of sarin in the lowest triplet and singlet excited states has been investigated in response to a report of destructive elimination of sarin with the aid of UV irradiation. , …”