Formation and Unimolecular Dehydrogenation of Gaseous Alkaline-earth Metal Amidoboranes M(NH2BH3)(2) (M = Be - Ba): Comparative Computational Study

Lisovenko Anna S.; Timoshkin Alexey Y.

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Formation and Unimolecular Dehydrogenation of Gaseous Alkaline-earth Metal Amidoboranes M(NH2BH3)(2) (M = Be - Ba): Comparative Computational Study

机译：气态碱土金属酰胺硼烷M（NH2BH3）（2）（2）（M=Be-Ba）的形成及单分子脱氢：比较计算研究

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Formation of alkaline-earth metal amidoboranes M(NH2BH3)(2) (M = Be, Mg, Ca, Sr, Ba) and unimolecular dehydrogenation reactions were computationally studied at the B3LYP/def2-TZVPPD level of theory. Formation of M(NH2BH3)(2) from ammonia borane and MH2 is exergonic, but subsequent unimolecular dehydrogenation reactions are endergonic at room temperature. In contrast to alkali metal amidoboranes, for M(NH2BH3)(2) the nature of M significantly affects their reactivity. Activation energies for the dehydrogenation of first and second hydrogen molecules decrease from Be to Ba. In case of Be compounds, intramolecular MH-B contacts play an important role, whereas for heavier analogs such contacts are much less pronounced.

机译：在B3LYP/def2-TZVPPD理论水平上计算研究了碱土金属酰胺硼烷M（NH2BH3）（2）（M=Be、Mg、Ca、Sr、Ba）和单分子脱氢反应的形成.氨硼烷和MH2形成M（NH2BH3）（2）是作用性的，但随后的单分子脱氢反应在室温下是内能的。与碱金属酰胺硼烷相比，M（NH2BH3）（2）的性质显着影响其反应性。第一和第二氢分子脱氢的活化能从Be减小到Ba。在铍化合物的情况下，分子内MH-B接触起着重要作用，而对于较重的类似物，这种接触要不那么明显。

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来源
《Zeitschrift fur Anorganische und Allgemeine Chemie》 |2017年第2期|209-213|共5页
作者
Lisovenko Anna S.; Timoshkin Alexey Y.;
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作者单位

St Petersburg State Univ, Inst Chem, Univ Skaya Nab 7-9, St Petersburg 199034, Russia;

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原文格式 PDF
正文语种英语
中图分类化学;
关键词
Alkaline-earth metal amidoboranes; Dehydrogenation; Reaction mechanisms; Quantum-chemical calculations; Density functional calculations;

机译：碱土金属酰胺硼烷;脱氢;反应机理;量子化学计算;密度泛函计算;

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Formation and Unimolecular Dehydrogenation of Gaseous Alkaline-earth Metal Amidoboranes M(NH2BH3)(2) (M = Be - Ba): Comparative Computational Study

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