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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Matrix infrared spectroscopic and computational studies on the reactions of osmium and iron atoms with carbon monoxide and dinitrogen mixtures
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Matrix infrared spectroscopic and computational studies on the reactions of osmium and iron atoms with carbon monoxide and dinitrogen mixtures

机译：infrared和铁原子与一氧化碳和二氮混合物反应的基质红外光谱和计算研究

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摘要

Reactions of laser-ablated osmium and iron atoms with CO and N_2 mixtures in excess neon have been investigated using matrix isolation infrared spectroscopy. The (NN)_xMCO (M = Os, Fe; x = 1, 2) complexes are formed as reaction products during sample deposition and on annealing. These reaction products are characterized on the basis of the results of isotopic substitution, mixed isotopic splitting patterns, stepwise annealing, broad-band irradiation, and change of reagent concentration and laser energy. Density functional theory calculations have been performed on these products. Overall agreement between the experimental and calculated results supports the identification of these species from the matrix infrared spectra. The bonding characteristics and reaction mechanisms have been discussed. The M-C bonds are stronger than the M-N bonds in the same molecules. The formation of metal carbonyl dinitrogen complexes from the addition of CO to metal dinitrogen complexes is found to be more energetically favorable than that from the reactions of N_2 with metal carbonyls.
机译：使用基质隔离红外光谱研究了激光烧蚀的and和铁原子与过量氖气中的CO和N_2混合物的反应。 （NN）_xMCO（M = Os，Fe; x = 1，2）配合物在样品沉积和退火过程中作为反应产物形成。这些反应产物的特征在于同位素取代，混合同位素分裂模式，逐步退火，宽带辐射以及试剂浓度和激光能量的变化。对这些产品进行了密度泛函理论计算。实验结果和计算结果之间的总体一致性支持从基质红外光谱识别这些物种。讨论了键合特性和反应机理。在相同分子中，M-C键比M-N键强。发现从将CO添加到金属二氮配合物中形成金属羰基二氮配合物比从N_2与金属羰基化合物反应形成在能量上更有利。

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