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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Aluminum-Nitrogen Rings and Cages with Organic Handles: A Theoretical Study
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Aluminum-Nitrogen Rings and Cages with Organic Handles: A Theoretical Study

机译：铝氮环和带有有机手柄的笼子：理论研究

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摘要

The structures and stability of monomeric and oligomeric compounds resulting from the elimination of 2 mol of HBr from the AlBr3en complex have been studied theoretically at the B3LYP/LANL2DZ(d,p) level of theory. Two series of the ring and cage oligomer compounds were considered: imino [AlBrNCH2CH2NH2]n, n ) 1-4, 6 (In), and isomeric amido [AlBrNHCH2CH2NH]n, n ) 1-3 (An), species. In all cases the amido isomers are 95-295 kJ mol-1 more stable compared to their imino counterpairs. Intramolecular donor-acceptor interactions play an important role in the stabilization of the structure. Possible pathways of the polymerization have also been explored. Although the generation of the oligomers via HBr elimination in the gas phase is predicted to be thermodynamically unfavorable, operation of such reactions in the condensed phase is feasible. Substitution of bromine by hydrogen makes H2 elimination reactions thermodynamically favorable. This opens a perspective for the synthesis of novel ladder-type oligomers with a continuous (AlN)n core supported by C2H4 balustrade and imino cages with C2H4 handles.
机译：从B3LYP / LANL2DZ（d，p）的理论水平上，理论上研究了从AlBr3en配合物中消除2 mol HBr所产生的单体和低聚化合物的结构和稳定性。考虑了两个系列的环和笼型低聚物化合物：亚氨基[AlBrNCH2CH2NH2] n，n）1-4，6（In），和异构酰胺基[AlBrNHCH2CH2NH] n，n）1-3（An），​​物质。在所有情况下，酰胺亚胺异构体均比其亚氨基配偶对稳定95-295 kJ mol-1。分子内供体-受体相互作用在结构稳定中起重要作用。还已经探索了聚合的可能途径。尽管预计在气相中通过HBr消除生成低聚物在热力学上是不利的，但是在缩合相中进行这种反应是可行的。氢取代溴使H2消除反应在热力学上有利。这为合成具有连续（AlN）n核心，由C2H4栏杆支撑和带有C2H4手柄的亚氨基笼支撑的新型梯型低聚物打开了一个前景。

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