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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Reactions of Late Lanthanide Metal Atoms with Water Molecules: A Matrix Isolation Infrared Spectroscopic and Theoretical Study
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Reactions of Late Lanthanide Metal Atoms with Water Molecules: A Matrix Isolation Infrared Spectroscopic and Theoretical Study

机译：镧系元素后期金属原子与水分子的反应：基质分离红外光谱和理论研究

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摘要

The reactions of late lanthanide metal atoms (Gd-Lu) with water molecules have been investigated using matrix isolation infrared spectroscopy. The reaction intermediates and products were identified on the basis of isotopic substitution experiments and density functional theory calculations. All of the metal atoms except Lu react with water to form the M(H_2O) complexes spontaneously upon annealing (M = Gd, Tb, Dy, Ho, Er, Tm, and Yb). The Dy(H_2O) and Ho(H_2O) complexes are able to coordinate a second water molecule to form the Dy(H_2O)_2 and Ho(H_2O)_2 complexes. The M(H_2O) complexes isomerize to the inserted HMOH isomers under visible light irradiation, which further decompose to give the MO and/or HMO molecules upon UV light irradiation. The M(OH)_2 molecules (M = Gd-Lu) were also produced. The results have been compared with our earlier work covering the early lanthanide metal atoms (Nd, Sm, Eu) to observe the existent trends for the lanthanide metal atom reactions.
机译：晚期镧系金属原子（Gd-Lu）与水分子的反应已使用基质隔离红外光谱进行了研究。反应中间体和产物是根据同位素取代实验和密度泛函理论计算确定的。退火后，除Lu以外的所有金属原子都会自发形成M（H_2O）配合物（M = Gd，Tb，Dy，Ho，Er，Tm和Yb）。 Dy（H_2O）和Ho（H_2O）配合物能够配位第二个水分子以形成Dy（H_2O）_2和Ho（H_2O）_2配合物。 M（H_2O）配合物在可见光照射下异构化为插入的HMOH异构体，在紫外光照射下进一步分解为MO和/或HMO分子。还产生了M（OH）_2分子（M = Gd-Lu）。将结果与我们早期研究覆盖早期镧系金属原子（Nd，Sm，Eu）的结果进行比较，以观察镧系金属原子反应的存在趋势。

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