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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Hydrogen Elimination from Ethylene by Laser-Ablated Zr Atoms: An Infrared Spectroscopic Investigation of the Reaction Intermediates in a Solid Argon Matrix
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Hydrogen Elimination from Ethylene by Laser-Ablated Zr Atoms: An Infrared Spectroscopic Investigation of the Reaction Intermediates in a Solid Argon Matrix

机译：激光烧蚀Zr原子从乙烯中去除氢：固体氩气基质中反应中间体的红外光谱研究

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摘要

Intermediates of the hydrogen elimination reaction of ethylene by laser-ablated Zr atoms have been isolated in an argon matrix and investigated by means of infrared spectroscopy. The strong absorptions in the region of 1500-1660 cm~(-1) are due to the Zr-H stretching modes of several intermediates. There are at least three different groups of product absorptions based on the behaviors upon broad-band photolysis and annealing. Among them, the insertion and dihydrido complexes, presumed in previous studies of the hydrogen elimination of ethylene by Zr atoms, are identified. In addition, the remaining Zr-H stretching absorptions, along with absorptions in the C≡C stretching and other regions, suggest that ethynyl zirconium trihydride is also formed in the hydrogen elimination reaction. Formation of this compound is consistent with the fact that C_2H_2 and C_2D_2 as well as CHCD are produced in the reaction of Zr + CH_2CD_2. Density functional theory calculations for the reaction intermediates are also carried out, and the molecular properties and vibrational characteristics are compared with the experimental values.
机译：通过激光烧蚀的Zr原子消除乙烯的氢的反应中间体已在氩气基质中分离，并通过红外光谱法进行了研究。在1500-1660 cm〜（-1）范围内的强吸收归因于几种中间体的Zr-H拉伸模式。基于宽带光解和退火的行为，至少有三类不同的产物吸收。其中，鉴定了在以前的研究中通过Zr原子消除乙烯的氢所假定的插入和二氢配合物。另外，剩余的Zr-H拉伸吸收以及C≡C拉伸和其他区域的吸收表明，在氢消除反应中也形成了乙炔基三氢化锆。该化合物的形成与在Zr + CH_2CD_2的反应中产生C_2H_2和C_2D_2以及CHCD的事实是一致的。还对反应中间体进行了密度泛函理论计算，并将分子性质和振动特性与实验值进行了比较。

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