Rotational spectra of the diastereomers of Soman |
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Authors: | RD Suenram RS DaBell RJ Lavrich MW Ellzy L Cash AC Samuels |
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Institution: | a Optical Technology Division, National Institute of Standards and Technology, Gaithersburg, MD 20899-8441, USA b Battelle Eastern Science and Technology Center, Aberdeen, MD 21001-1228, USA c Edgewood Chemical Biological Center, Edgewood Area, Aberdeen Proving Ground, MD 21010-5424, USA |
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Abstract: | The pure rotational spectrum of the nerve agent Soman has been recorded using a pulsed-molecular-beam Fourier-transform microwave spectrometer. The spectrum consists of transitions from two different isomers. The two distinguishable isomers are likely the SS] (or RR]) and the RS] (or SR]) diastereomers that result from the two chiral centers in the molecule. The rotational constants determined for the A internal rotor states of the SS, RR] and RS, SR] isomers are A=1645.39765(9) MHz, B=591.97752(3) MHz, and C=547.58168(3) MHz, and A=1635.0580(1), B=600.14889(6), and C=556.45840(6) MHz, respectively, where type A, k=1 or 1σ standard uncertainties are given. Structural assignments of the diastereomers were made based on comparisons of the calculated electric dipole moments at the MP2/6-311G level of theory with the observed selection rules. Many of the rotational transitions are split into doublets and correspond to the A- and E-state transitions arising from internal rotation of the methyl top attached to the phosphorus atom. These splittings have been used to obtain the V3 barriers of the methyl groups for both diastereomers. This work is part of an ongoing project aimed at generating a spectral database of chemical agents and related families of compounds. |
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Keywords: | Nerve agent Soman GD Rotational spectrum Fourier transform Molecular beam Chemical agent |
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