Conformations and Structures of Ethoxycarbonyl Isothiocyanate Revealed by Rotational Spectroscopy |
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| Authors: | Yugao Xu Wenqin Li Jiaqi Zhang Gang Feng |
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| Affiliation: | School of Chemistry and Chemical Engineering, Chongqing University, Chongqing 401331, China |
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| Abstract: | The ethoxycarbonyl isothiocyanate has been investigated by using supersonic jet Fourier transform microwave spectroscopy. Two sets of rotational spectra belonging to conformers TCC (with the backbone of Cbegin{document}$ - $end{document}Cbegin{document}$ - $end{document}Obegin{document}$ - $end{document}C, Cbegin{document}$ - $end{document}Obegin{document}$ - $end{document}C=O, and Obegin{document}$ - $end{document}C(=O)begin{document}$ - $end{document}NCS being trans, cis, and cis arranged, respectively) and GCC (begin{document}$ gauche $end{document}, cis, and cis arrangement of the Cbegin{document}$ - $end{document}Cbegin{document}$ - $end{document}Obegin{document}$ - $end{document}C, Cbegin{document}$ - $end{document}Obegin{document}$ - $end{document}C=O, and Obegin{document}$ - $end{document}C(=O)begin{document}$ - $end{document}NCS) have been measured and assigned. The measurements of begin{document}$ ^{13} $end{document}C, begin{document}$ ^{15} $end{document}N and begin{document}$ ^{34} $end{document}S mono-substituted species of the two conformers have also been performed. The comprehensive rotational spectroscopic investigations provide accurate values of rotational constants and begin{document}$ ^{14} $end{document}N quadrupole coupling constants, which lead to structural determinations of the two conformers of ethoxycarbonyl isothiocyanate. For conformer TCC, the values of begin{document}$ P_{ rm{cc}} $end{document} keep constant upon isotopic substitution, indicating that the heavy atoms of TCC are effectively located in the begin{document}$ ab $end{document} plane. |
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| Keywords: | Microwave spectroscopy Interstellar molecule Ab initio calculation Structural analysis Supersonic expansion |
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