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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Structures and Properties of Closed Ladderanes C24H24, Laddersilanes Si24H24, and Their Nitrogen-Containing Isoelectronic Equivalents: A G3(MP2) Investigation
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Structures and Properties of Closed Ladderanes C24H24, Laddersilanes Si24H24, and Their Nitrogen-Containing Isoelectronic Equivalents: A G3(MP2) Investigation

机译:封闭的Ladderanes C24H24,Laddersilanes Si24H24及其含氮等电子当量的结构和性质:G3(MP2)研究

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摘要

An investigation has been undertaken to study the large closed ladderanes C24H24 and their analogs. Thirteen isoelectronic species have been identified as local minima on the MP2(FU)/6-31G(d) potential energy surface, including three C24H24, four Si24H24, two N24, and four C24-xH24-xNx (x ) 6, 8, 12) isomers. Of these 13 species, 11 are reported for the first time. Their structures, stabilities, HOMO-LUMO gaps, and G3(MP2) heats of formations are computationally obtained and discussed. These results are also compared with those of the related species already available in the literature. Our results show that molecules with 12-membered rings are highly energetic and much less stable than their corresponding isomers that do not have such rings. Isomer II of Si24H24 with anticonformations has a very small HOMO-LUMO gap of 2.56 eV, approaching the semiconductor range. Therefore, it is a candidate of potential semiconductor materials. Meanwhile, the N24 and other nitrogen-containing species are candidates for high-energy density materials. Our results also indicate that C18H18N6 and C16H16N8 may be good hexa- and octadentate ligands for metal cations.
机译:已经进行了研究以研究大型封闭的梯形烷烃C24H24及其类似物。在MP2(FU)/ 6-31G(d)势能表面上已确定了13种等电子物质,包括三个C24H24,四个Si24H24,两个N24和四个C24-xH24-xNx(x)6,8, 12)异构体。在这13个物种中,有11个是首次报道。通过计算获得并讨论了它们的结构,稳定性,HOMO-LUMO间隙和地层的G3(MP2)热。这些结果也与文献中已有的相关物种的结果进行了比较。我们的结果表明,具有12元环的分子与没有这种环的相应异构体相比,具有很高的能量,并且稳定性较差。具有反构象的Si24H24的异构体II的HOMO-LUMO间隙非常小,为2.56 eV,接近半导体范围。因此,它是潜在的半导体材料的候选者。同时,N24和其他含氮物质是高能量密度材料的候选材料。我们的结果还表明,C18H18N6和C16H16N8可能是金属阳离子的良好六齿和八齿配体。

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