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- W2080450344 abstract "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 1 σ 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 V 3 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." @default.
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- W2080450344 date "2004-04-01" @default.
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- W2080450344 title "Rotational spectra of the diastereomers of Soman" @default.
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- W2080450344 doi "https://doi.org/10.1016/j.jms.2004.01.012" @default.
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