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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Theoretical Study on the Potential Energy Surface for the Reaction of the Silaformyl Anion with Carbon Disulfide
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Theoretical Study on the Potential Energy Surface for the Reaction of the Silaformyl Anion with Carbon Disulfide

机译：Silaformyl阴离子与二硫化碳反应的势能面的理论研究

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摘要

The complex potential energy surface for the ion-molecule reaction of the silaformyl anion (HSiO~-) with carbon disulfide (CS_2) is theoretically investigated at the B3LYP/6-311++G(d,p) level. Possible reaction channels leading to five low-lying products (a) HSiOS~- + CS, (b) HCS_2~- + SiO, (c) HSiS~- + COS, (d) HCOS~- + SiS, and (e) HSiS_2~- + CO are probed. It is shown that all the five products are both thermodynamically and kinetically accessible via various reaction pathways involving the ion-molecule complexes and three-membered ring and four-membered ring intermediates. The calculated results significantly differ from previous experimental observation for the reaction HSiO~- + CS_2 that only the two products (a) and (b) were characterized, yet are in harmony with the experimental results for the isotopically labeled reaction HSi~(18)O~- + CO_2. The large discrepancies between the theoretical and experimental results suggest that further experiments on the reaction HSiO~- + CS_2 may be in great need. Our calculations may provide a useful guide for further identification of the three hitherto experimentally unobserved products (c), (d), and (e). Furthermore, the present mechanistic theoretical study may give some valuable information for other analogous ion-molecule reactions such as CH_3SiO~-, CH_3OSiO~-, HSiS~-, and HSiNH~- with CO_2, COS, and CS_2.
机译：理论上在B3LYP / 6-311 ++ G（d，p）水平上研究了甲硅烷基阴离子（HSiO〜-）与二硫化碳（CS_2）的离子分子反应的复势能表面。可能导致五种低洼产物的反应通道（a）HSiOS〜-+ CS，（b）HCS_2〜-+ SiO，（c）HSiS〜-+ COS，（d）HCOS〜-+ SiS，和（e）检测到HSiS_2〜-+ CO。结果表明，所有五种产物均可以通过涉及离子-分子复合物以及三元环和四元环中间体的各种反应途径从热力学和动力学上获得。计算结果与先前对反应HSiO〜-+ CS_2的实验观察结果有显着差异，后者仅表征了两种产物（a）和（b），但与同位素标记反应HSi〜（18）的实验结果一致。 O〜-+ CO_2。理论和实验结果之间的巨大差异表明，可能需要对HSiO〜-+ CS_2反应进行进一步的实验。我们的计算可能为进一步鉴定迄今实验上未观察到的三种产物（c），（d）和（e）提供有用的指导。此外，目前的机理理论研究可能为其他类似的离子分子反应，如CH_3SiO〜-，CH_3OSiO〜-，HSiS〜-和HSiNH〜-与CO_2，COS和CS_2的反应提供一些有价值的信息。

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