C5 Pentacle Structures: A Localization-Delocalization Matrices Approach

IF 2.5 4区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY
Dr. Julien Pilmé, Dr. Riccardo Spezia
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Abstract

This article explores the possible presence of a pentacle valence bond structure in C cyclic molecules. At this end, we have used quantum chemistry tools to elucidate the possible arrangement and the nature of chemical bonds within linear, cyclic, and three-dimensional structures only formed by five carbon atoms. While the linear structure is clearly the most stable one, local minima were obtained for both bi- and three-dimensional structures. Using the localization-delocalization matrices approach, we characterize both the minimum linear structure and the cyclic ones. Interestingly, the linear structure is a combination of ionic and covalent bonds, albeit the four distances are almost identical, when using Density Functional Theory. For cyclic C , the pentacle bonding arrangement emerges as a significant Lewis structure, indicative of an unusual formal configuration characterized by five intersecting C−C bonds. Our calculations show that this pentacle arrangement in cyclic C scheme is also present in the more known cyclo-pentadienyl molecule.

Abstract Image

Abstract Image

C5 五角星结构:定位-去定位矩阵法
本文探讨了 C 5 ${_5 }$ 环状分子中可能存在的五价键结构。为此,我们利用量子化学工具阐明了仅由五个碳原子形成的线性结构、环状结构和三维结构中化学键的可能排列方式和性质。虽然线性结构显然是最稳定的结构,但二维和三维结构都获得了局部最小值。利用定位-非定位矩阵方法,我们确定了最小线性结构和环状结构的特征。有趣的是,线性结构是离子键和共价键的结合,尽管在使用密度泛函理论时,四个距离几乎相同。对于环状 C 5 ${_5 }$,五角成键排列是一种重要的路易斯结构,表明了一种不寻常的形式构型,其特点是有五个相交的 C-C 键。我们的计算表明,环 C 5 ${_5 }$ 方案中的这种五角形排列也存在于更广为人知的环戊二烯分子中。
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来源期刊
ChemistryOpen
ChemistryOpen CHEMISTRY, MULTIDISCIPLINARY-
CiteScore
4.80
自引率
4.30%
发文量
143
审稿时长
1 months
期刊介绍: ChemistryOpen is a multidisciplinary, gold-road open-access, international forum for the publication of outstanding Reviews, Full Papers, and Communications from all areas of chemistry and related fields. It is co-owned by 16 continental European Chemical Societies, who have banded together in the alliance called ChemPubSoc Europe for the purpose of publishing high-quality journals in the field of chemistry and its border disciplines. As some of the governments of the countries represented in ChemPubSoc Europe have strongly recommended that the research conducted with their funding is freely accessible for all readers (Open Access), ChemPubSoc Europe was concerned that no journal for which the ethical standards were monitored by a chemical society was available for such papers. ChemistryOpen fills this gap.
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