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High-Resolution Rotational Spectroscopy and Interstellar Search for Isopropyl Isothiocyanate
ACS Earth and Space Chemistry ( IF 2.9 ) Pub Date : 2021-01-11 , DOI: 10.1021/acsearthspacechem.0c00262 Yugao Xu 1 , Jiaqi Zhang 1 , Wenqin Li 1 , Juan Li , Gang Feng 1
ACS Earth and Space Chemistry ( IF 2.9 ) Pub Date : 2021-01-11 , DOI: 10.1021/acsearthspacechem.0c00262 Yugao Xu 1 , Jiaqi Zhang 1 , Wenqin Li 1 , Juan Li , Gang Feng 1
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The pure rotational spectrum of isopropyl isothiocyanate was measured using a supersonic-jet Fourier transform microwave spectrometer in the frequency region of 2–20 GHz. The rotational transition assignments were extended to the monosubstituted 13C, one 34S, and one 15N isotopic species in natural abundance. The experimental measurements yielded accurate spectroscopic parameters including rotational constants, quantic centrifugal distortion constants, and 14N nuclear quadrupole coupling constants. The determined rotational constants were used to derive the skeleton structure of isopropyl isothiocyanate. Rotational spectroscopy and structural analyses provide unambiguous evidence that the trans form of the molecule is the global minimum. Based on the spectroscopic results, an astronomical search for isopropyl isothiocyanate toward Sgr B2(N) was carried out using a Shanghai Tianma radio telescope (TMRT); however, none of the predicted rotational transitions were detected. The upper limits for the abundance of trans (CH3)2CHNCS relative to H2 in Sgr B2(N) were estimated to be X((CH3)2CHNCS) < 8 × 10–12.
中文翻译：
高分辨率旋转光谱法和星际搜索异硫氰酸异丙酯
使用超音速傅里叶变换微波光谱仪在2-20 GHz的频率范围内测量了异硫氰酸异丙酯的纯旋转光谱。旋转跃迁分配扩展到自然丰度的单取代13 C，一个34 S和一个15 N同位素。实验测量得出准确的光谱参数，包括旋转常数，定量离心畸变常数和14 N核四极耦合常数。所确定的旋转常数用于推导异硫氰酸异丙酯的骨架结构。旋转光谱和结构分析提供明确的证据表明，反式分子的形式是全局最小值。根据光谱结果，使用上海天马射电望远镜（TMRT）对Sgr B2（N）进行了天文搜索，寻找异硫氰酸异丙酯。但是，没有检测到预测的旋转过渡。Sgr B2（N）中反式（CH 3）2 CHNCS相对于H 2的丰度上限估计为X（（CH 3）2 CHNCS）<8×10 –12。
更新日期：2021-01-21
中文翻译：
高分辨率旋转光谱法和星际搜索异硫氰酸异丙酯
使用超音速傅里叶变换微波光谱仪在2-20 GHz的频率范围内测量了异硫氰酸异丙酯的纯旋转光谱。旋转跃迁分配扩展到自然丰度的单取代13 C，一个34 S和一个15 N同位素。实验测量得出准确的光谱参数，包括旋转常数，定量离心畸变常数和14 N核四极耦合常数。所确定的旋转常数用于推导异硫氰酸异丙酯的骨架结构。旋转光谱和结构分析提供明确的证据表明，反式分子的形式是全局最小值。根据光谱结果，使用上海天马射电望远镜（TMRT）对Sgr B2（N）进行了天文搜索，寻找异硫氰酸异丙酯。但是，没有检测到预测的旋转过渡。Sgr B2（N）中反式（CH 3）2 CHNCS相对于H 2的丰度上限估计为X（（CH 3）2 CHNCS）<8×10 –12。
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