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碳[]三角烯和硅[]三角烯：哪个是平面的？

Carbon-[]Triangulenes and Sila-[]Triangulenes: Which Are Planar?

机构信息

School of Physics and Physical Engineering, Qufu Normal University, Qufu 273165, P. R. China.

Department of Physics, Universidade Federal do Espí rito Santo, 29075-910 Vitória, Brazil.

出版信息

J Phys Chem A. 2023 Jun 15;127(23):5048-5064. doi: 10.1021/acs.jpca.3c01820. Epub 2023 May 31.

DOI:10.1021/acs.jpca.3c01820
PMID:37256705
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC10278145/
Abstract

Using our recently suggested concept of a quasi-molecule ("tile") and, in the case of the planarity here at stake, its generalization to larger than tetratomics, we explain why carbon []triangulenes tend to be planar, while hybrids, where just a few or even all - or -type carbon atoms are silicon-substituted (sila-[]triangulenes), tend to be planar/nonplanar when compared with the unsubstituted carbon-[]triangulenes. Because other spin states of the parent carbon- and sila-[]triangulenes tend to correlate with the same tiles, it is conjectured that no structural changes are expected to depend on their spin state. Other polycyclic and sila-compounds are also discussed.

摘要

利用我们最近提出的准分子（“瓦片”）概念，以及在这里涉及的平面性问题，将其推广到超过四原子的情况，我们解释了为什么碳 []三角烯往往是平面的，而在杂交体系中，只有少数甚至全部 - 或 - 类型的碳原子被硅取代（sila-[]三角烯），与未取代的碳-[]三角烯相比，往往是平面/非平面的。由于母体碳和硅 []三角烯的其他自旋态往往与相同的瓦片相关联，因此推测其结构变化不应取决于其自旋态。还讨论了其他多环和硅化合物。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c549/10278145/abc6e7591d62/jp3c01820_0016.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c549/10278145/96884191c5b7/jp3c01820_0003.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c549/10278145/3b6816efe6b4/jp3c01820_0007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c549/10278145/cbdc2db8ba71/jp3c01820_0008.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c549/10278145/f51f5ee778c4/jp3c01820_0012.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c549/10278145/abc6e7591d62/jp3c01820_0016.jpg

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