Zaleski Daniel P, Tew David P, Walker Nicholas R, Legon Anthony C
†School of Chemistry, Newcastle University, Bedson Building, Newcastle upon Tyne, Tyne and Wear NE1 7RU, United Kingdom.
‡School of Chemistry, University of Bristol, Cantocks Close, Bristol BS8 1TS, United Kingdom.
J Phys Chem A. 2015 Mar 26;119(12):2919-25. doi: 10.1021/acs.jpca.5b01861. Epub 2015 Mar 10.
The new linear molecule Ag-C≡C-Cl has been detected and fully characterized by means of rotational spectroscopy. It was synthesized by laser ablation of a silver rod in the presence of a gaseous sample containing a low concentration of CCl4 in argon, cooled to a rotational temperature approaching ∼1-3 K through supersonic expansion, and analyzed by chirped-pulse, Fourier transform microwave spectroscopy. Six isotopologues were investigated, and for each the spectroscopic constants B0, D(J) and χ(aa)(Cl) were determined. The B0 values were interpreted to give the following bond lengths: r(Ag-C) = 2.015(14) Å and r(C-Cl) = 1.635(6) Å, with r(C≡C) = 1.2219 Å assumed from an ab initio calculation at the CCSD(T)/aug-cc-pV5Z level of theory. The Cu analogue Cu-C≡C-Cl was similarly identified and characterized.
新型线性分子Ag-C≡C-Cl已通过转动光谱法被检测并完全表征。它是通过在含有低浓度四氯化碳的氩气气态样品中对银棒进行激光烧蚀合成的，通过超声速膨胀冷却至接近1-3K的转动温度，并通过啁啾脉冲傅里叶变换微波光谱法进行分析。研究了六种同位素分子，并且对每种分子确定了光谱常数B0、D(J)和χ(aa)(Cl)。对B0值进行解释后得到以下键长：r(Ag-C)=2.015(14) Å，r(C-Cl)=1.635(6) Å，其中r(C≡C)=1.2219 Å是根据CCSD(T)/aug-cc-pV5Z理论水平的从头算计算得出的。类似地鉴定并表征了铜的类似物Cu-C≡C-Cl。
