First Experimental Observation of Gas‐Phase Nitrosyl Thiocyanate
First Experimental Observation of Gas‐Phase Nitrosyl Thiocyanate
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DOI：
10.1002/ejic.200600163
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发表时间：
2006-06
影响因子：
2.3
通讯作者：
Li Yao;Xiaoqing Zeng;Maofa Ge;Weigang Wang;Zheng Sun;Lin Du;Dianxun Wang
中科院分区：
文献类型：
--
作者：
Li Yao;Xiaoqing Zeng;Maofa Ge;Weigang Wang;Zheng Sun;Lin Du;Dianxun Wang
首次在气相中通过低温原位非均相反应生成了不稳定的亚硝酰基硫氰酸酯分子。用光电子能谱-光电离质谱仪（PES-PIMS）对产物进行了检测和表征。在B3 LYP、CBS-QB 3和CCSD（T）水平上对该分子的电子结构和几何结构进行了研究。光谱和理论研究为亚硝酰基硫氰酸盐的形成提供了证据，并表明该分子采用开链弯曲结构，NO和SCN基团通过相对较强的相互作用成键。（© Wiley-VCH Verlag GmbH & Co. KGaA，69451魏因海姆，德国，2006）
The unstable nitrosyl thiocyanate molecule has been generated in the gas phase for the first time from an in situ heterogeneous reaction at low temperature. The product was detected and characterized by a photoelectron spectrometer-photoionization mass spectrometer (PES-PIMS). The electronic and geometric structures of the molecule were investigated with the help of quantum chemical calculations at the B3LYP, CBS-QB3, and CCSD(T) levels. The joint spectroscopic and theoretical studies provided evidence for the formation of nitrosyl thiocyanate, and indicated that the molecule adopts an open-chain, bent structure with the NO and SCN groups bonding by a relatively strong interaction. (© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2006)