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 C\begin{document}$ - $\end{document}C\begin{document}$ - $\end{document}O\begin{document}$ - $\end{document}C, C\begin{document}$ - $\end{document}O\begin{document}$ - $\end{document}C=O, and O\begin{document}$ - $\end{document}C(=O)\begin{document}$ - $\end{document}NCS being trans, cis, and cis arranged, respectively) and GCC (\begin{document}$ gauche $\end{document}, cis, and cis arrangement of the C\begin{document}$ - $\end{document}C\begin{document}$ - $\end{document}O\begin{document}$ - $\end{document}C, C\begin{document}$ - $\end{document}O\begin{document}$ - $\end{document}C=O, and O\begin{document}$ - $\end{document}C(=O)\begin{document}$ - $\end{document}NCS) have been measured and assigned. The measurements of \begin{document}$ ^{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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