Conformations and Structures of Ethoxycarbonyl Isothiocyanate Revealed by Rotational Spectroscopy  

基于转动光谱研究异硫氰酸乙氧羰基酯的分子结构和构象平衡

作　　者：Yugao Xu Wenqin Li Jiaqi Zhang Gang Feng 徐玉高;李炆芹;张家齐;冯刚(重庆大学化学化工学院,重庆401331)

机构地区：[1]School of Chemistry and Chemical Engineering,Chongqing University,Chongqing 401331,China

出　　处：《Chinese Journal of Chemical Physics》2022年第6期875-882,I0011-I0038,I0072,共37页化学物理学报（英文）

基　　金：The support from the National Natural Science Foundation of China(No.22273009);Chongqing University。

摘　　要：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-C-O-C,C-O-C=O,and O-C(=O)-NCS being trans,cis,and cis arranged,respectively)and GCC(gauche,cis,and cis arrangement of the C-C-O-C,C-O-C=O,and O-C(=O)-NCS)have been measured and assigned.The measurements of13C,15N and34S mono-substituted species of the two conformers have also been performed.The comprehensive rotational spectroscopic investigations provide accurate values of rotational constants and14N quadrupole coupling constants,which lead to structural determinations of the two conformers of ethoxycarbonyl isothiocyanate.For conformer TCC,the values of Pcckeep constant upon isotopic substitution,indicating that the heavy atoms of TCC are effectively located in the ab plane.

关 键 词：Microwave spectroscopy Interstellar molecule Ab initio calculation Structural analysis Supersonic expansion 

分 类 号：TQ225.24[化学工程—有机化工] O657.3[理学—分析化学]