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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Activation of CH4 by gas-phase Mo+, and the thermochemistry of Mo-ligand complexes
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Activation of CH4 by gas-phase Mo+, and the thermochemistry of Mo-ligand complexes

机译：气相Mo +活化CH4以及Mo-配体配合物的热化学

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The kinetic-energy dependence of the reactions of Mo+ (S-6) with methane has been studied using guided ion beam mass spectrometry. No exothermic reactions are observed in this system, as also found previously, but efficient dehydrogenation occurs at slightly elevated energies. At higher energies, MoH+ dominates the product spectrum and MoC+, MoCH+, and MoCH3+ are also observed. Modeling of the endothermic reaction cross sections yields the 0 K bond dissociation energies (in eV) of D-0(Mo+-C)) 4.55 (0.19, D0(Mo+-CH)) 5.32 +/- 0.14, D-0(Mo+-CH2) = 3.57 +/- 0.10, and D-0(Mo+- CH3)) 1.57 +/- 0.09. The results for Mo+ are compared with those for the first- and third-row transition-metal congeners, Cr+ and W+, and the differences in behavior and mechanism are discussed. Theoretical results are used to elucidate the geometric and electronic structures of all product ions as well as the complete potential-energy surface for reaction. The efficiency of the coupling between the sextet and quartet spin surfaces is also quantified.
机译：Mo +（S-6）与甲烷反应的动能依赖性已使用导向离子束质谱技术进行了研究。如先前也发现的那样，在该系统中未观察到放热反应，但是在稍微升高的能量下发生了有效的脱氢。在较高的能量下，MoH +占主导地位，并且还观察到MoC +，MoCH +和MoCH3 +。吸热反应截面的模型产生D-0（Mo + -C）的0 K键解离能（以eV为单位））4.55（0.19，D0（Mo + -CH））5.32 +/- 0.14，D-0（Mo + -CH2）= 3.57 +/- 0.10，而D-0（Mo +-CH3））1.57 +/- 0.09。将Mo +的结果与第一和第三行过渡金属同类物Cr +和W +的结果进行了比较，并讨论了行为和机理的差异。理论结果用于阐明所有产物离子的几何和电子结构，以及用于反应的完整势能表面。六角形和四边形自旋表面之间的耦合效率也得到了量化。

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