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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Insertion of noble gas atoms into cyanoacetylene: An ab initio and matrix isolation study
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Insertion of noble gas atoms into cyanoacetylene: An ab initio and matrix isolation study

机译：惰性气体原子插入氰基乙炔中：从头算和基质分离研究

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摘要

A computational and experimental matrix isolation study of insertion of noble gas atoms into cyanoacetylene (HCCCN) is presented. Twelve novel noble gas insertion compounds are found to be kinetically stable at the MP2 level of theory, including four molecules with argon. The first group of the computationally studied molecules belongs to noble gas hydrides (HNgCCCN and HNgCCNC), and we found their stability for Ng=Ar, Kr, and Xe. The HNgCCCN compounds with Kr and Xe have similar stability to that of previously reported HKrCN and HXeCN. The HArCCCN molecule seems to have a weaker H-Ar bond than in the previously identified HArF molecule. The HNgCCNC molecules are less stable than the HNgCCCN isomers for all noble gas atoms. The second group of the computational insertion compounds, HCCNgCN and HCCNgNC, are of a different type, and they also are kinetically stable for Ng=Ar, Kr, and Xe. Our photolysis and annealing experiments with low-temperature cyanoacetylene/Ng (Ng=Ar, Kr, and Xe) matrixes evidence the formation of two noble gas hydrides for Ng) Kr and Xe, with the strongest IR absorption bands at 1492.1 and 1624.5 cm(-1), and two additional absorption modes for each species are found. The computational spectra of HKrCCCN and HXeCCCN fit most closely the experimental data, which is the basis for our assignment. The obtained species absorb at quite similar frequencies as the known HKrCN and HXeCN molecules, which is in agreement with the theoretical predictions. No strong candidates for an Ar compound are observed in the IR absorption spectra. As an important side product of this work, the data obtained in long-term decay of KrHKr+ cations suggest a tentative assignment for the CCCN radical.
机译：提出了将稀有气体原子插入氰基乙炔（HCCCN）中的计算和实验基质隔离研究。发现在MP2理论水平上有十二种新颖的稀有气体插入化合物具有动力学稳定性，其中包括四个带有氩气的分子。经过计算研究的第一类分子属于稀有气体氢化物（HNgCCCN和HNgCCNC），我们发现它们对Ng = Ar，Kr和Xe的稳定性。具有Kr和Xe的HNgCCCN化合物具有与先前报道的HKrCN和HXeCN相似的稳定性。与先前鉴定的HArF分子相比，HArCCCN分子似乎具有较弱的H-Ar键。对于所有稀有气体原子，HNgCCNC分子的稳定性均不如HNgCCCN异构体。第二组计算插入化合物HCCNgCN和HCCNgNC是不同类型的，它们对Ng = Ar，Kr和Xe也是动力学稳定的。我们使用低温氰基乙炔/ Ng（Ng = Ar，Kr和Xe）基质进行的光解和退火实验证明，形成了两个稀有Ng）Kr和Xe惰性气体氢化物，在1492.1和1624.5 cm（ -1），并且找到每种物质的两个其他吸收模式。 HKrCCCN和HXeCCCN的计算谱最接近实验数据，这是我们进行分配的基础。所获得的物质以与已知HKrCN和HXeCN分子非常相似的频率吸收，这与理论预测相符。在IR吸收光谱中未观察到Ar化合物的强候选物。作为这项工作的重要副产品，KrHKr +阳离子的长期衰减获得的数据表明，CCCN自由基具有暂时的归属。

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