Rotational Spectra, Nuclear Quadrupole Hyperfine Tensors, and Conformational Structures of the Mustard Gas Simulent Chloroethyl Ethyl Sulfide
M J. Tubergen, A Lesarri, R D. Suenram, A C. Samuels, J O. Jensen, M W. Ellzy, J M. Lochner
Rotational spectra have been recorded for both the 35Cl and 37Cl isotopes of two structural conformations of chloroethyl ethyl sulfide (CEES). The rotational constants of the 35Cl and 37Cl isotopomers were used to identify the conformations as GGT and TGT. 236 hyperfine transitions have been assigned for 47 rotational transitions of the 35Cl isotope of the GGT conformer, and 146 hyperfine and 37 rotational transitions were assigned to the 37Cl isotopomer. 128 hyperfine and 30 rotational transitions have also been assigned to the 35Cl isotope of the TGT conformation; 110 hyperfine and 28 rotational transitions were assigned to the 37Cl isotopomer. The extensive hyperfine splitting data, measured to high resolution with a mini FT microwave spectrometer, were used to determine both diagonal and off-diagonal elements of the 35Cl and 37Cl nuclear quadrupole coupling tensors. The experimental rotational constant data, as well as the 35Cl and 37Cl nuclear quadrupole coupling tensors, were compared to the results from 27 optimized ab initio (HF/6-311++G** and MP2/6-311++G**) model structures.
Journal of Molecular Spectroscopy
ab initio calculations, Fourier transform microwave spectrum, half mustard gas, molecular conformation, molecular structure rotational spectrum
, Lesarri, A.
, Suenram, R.
, Samuels, A.
, Jensen, J.
, Ellzy, M.
and Lochner, J.
Rotational Spectra, Nuclear Quadrupole Hyperfine Tensors, and Conformational Structures of the Mustard Gas Simulent Chloroethyl Ethyl Sulfide, Journal of Molecular Spectroscopy
(Accessed December 4, 2023)