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某些双稠环金属苯中电子离域的分析

Analysis of the Electronic Delocalization in Some Double Fused-Ring Metallabenzenes.

作者信息

Arias-Olivares David, Becerra-Buitrago Andrés, García-Sánchez Luis Carlos, Islas Rafael

机构信息

Departamento de Ciencias Químicas, Facultad de Ciencias Exactas, Universidad Andres Bello, Av. República 275, 8370146 Santiago Chile.

Center of Applied Nanoscience (CANS), Facultad de Ciencias Exactas, Universidad Andres Bello, Av. República 275, 8370146 Santiago, Chile.

出版信息

ACS Omega. 2021 Apr 2;6(14):9887-9897. doi: 10.1021/acsomega.1c00632. eCollection 2021 Apr 13.

DOI:10.1021/acsomega.1c00632
PMID:33869969
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC8047703/
Abstract

In the current work, some metallabenzenes with one and several fused rings were analyzed in terms of their electronic delocalization. These fused-ring metallabenzenes are known as metallabenzenoids, and their aromatic character is not free of controversy. The systems of the current work were designed from crystallographic data of some synthesized molecules, and their electronic delocalization (aromaticity) was computationally examined in terms of the molecular orbital analysis (Hückel's rule), the induced magnetic field, and ring currents. The computational evidence allows us to understand if these molecules are or are not aromatic compounds.

摘要

在当前工作中，对一些具有一个和几个稠环的金属苯进行了电子离域分析。这些稠环金属苯被称为类金属苯，其芳香性存在争议。当前工作中的体系是根据一些合成分子的晶体学数据设计的，并通过分子轨道分析（休克尔规则）、感应磁场和环电流对其电子离域（芳香性）进行了计算研究。计算证据使我们能够了解这些分子是否为芳香化合物。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3fa2/8047703/1ffea2da218b/ao1c00632_0012.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3fa2/8047703/7becea513517/ao1c00632_0002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3fa2/8047703/e35a8e0528e3/ao1c00632_0003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3fa2/8047703/36cdcf6bf94c/ao1c00632_0004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3fa2/8047703/0f6abed4a493/ao1c00632_0005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3fa2/8047703/437f7409003a/ao1c00632_0006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3fa2/8047703/50144184d736/ao1c00632_0007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3fa2/8047703/0bfe0ee73284/ao1c00632_0008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3fa2/8047703/ddac0c6a9773/ao1c00632_0009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3fa2/8047703/a528eefb1133/ao1c00632_0010.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3fa2/8047703/95af87755a9f/ao1c00632_0011.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3fa2/8047703/1ffea2da218b/ao1c00632_0012.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3fa2/8047703/7becea513517/ao1c00632_0002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3fa2/8047703/e35a8e0528e3/ao1c00632_0003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3fa2/8047703/36cdcf6bf94c/ao1c00632_0004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3fa2/8047703/0f6abed4a493/ao1c00632_0005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3fa2/8047703/437f7409003a/ao1c00632_0006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3fa2/8047703/50144184d736/ao1c00632_0007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3fa2/8047703/0bfe0ee73284/ao1c00632_0008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3fa2/8047703/ddac0c6a9773/ao1c00632_0009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3fa2/8047703/a528eefb1133/ao1c00632_0010.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3fa2/8047703/95af87755a9f/ao1c00632_0011.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3fa2/8047703/1ffea2da218b/ao1c00632_0012.jpg

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本文引用的文献

1
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2
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Angew Chem Int Ed Engl. 2019 Jul 1;58(27):9174-9178. doi: 10.1002/anie.201904815. Epub 2019 May 22.
3
Phosphonium-Ring-Fused Bicyclic Metallafuran Complexes of Ruthenium and Osmium.
钌和锇的鏻环稠合双环金属呋喃配合物
Chemistry. 2019 Jul 11;25(39):9159-9163. doi: 10.1002/chem.201901080. Epub 2019 May 30.
4
Strict Correlation of HOMO Topology and Magnetic Aromaticity Indices in d-Block Metalloaromatics.d 族金属芳香化合物中最高占据分子轨道（HOMO）拓扑结构与磁芳香性指数的严格相关性
Chemistry. 2018 Jul 17;24(40):10059-10063. doi: 10.1002/chem.201802270. Epub 2018 Jun 13.
5
Reactions of Metal-Carbon Bonds within Six-Membered Metallaaromatic Rings.六元金属芳香环中金属-碳键的反应。
Chemistry. 2018 Jun 26;24(36):8962-8973. doi: 10.1002/chem.201705679. Epub 2018 May 3.
6
Nucleus-Independent Chemical Shifts:  A Simple and Efficient Aromaticity Probe.核独立化学位移：一种简单高效的芳香性探针。
J Am Chem Soc. 1996 Jul 3;118(26):6317-6318. doi: 10.1021/ja960582d.
7
A Combined Charge and Energy Decomposition Scheme for Bond Analysis.一种用于键分析的电荷与能量联合分解方案。
J Chem Theory Comput. 2009 Apr 14;5(4):962-75. doi: 10.1021/ct800503d. Epub 2009 Mar 2.
8
Aromaticity of metallabenzenes and related compounds.金属苯及其相关化合物的芳香性。
Chem Soc Rev. 2015 Sep 21;44(18):6452-63. doi: 10.1039/c5cs00004a. Epub 2015 Feb 18.
9
The chemistry of aromatic osmacycles.芳环大环的化学。
Acc Chem Res. 2014 Feb 18;47(2):341-54. doi: 10.1021/ar400087x. Epub 2013 Nov 14.
10
Key intermediates of iodine-mediated electrophilic cyclization: isolation and characterization in an osmabenzene system.碘介导的亲电环化反应的关键中间体：在锇苯体系中的分离与表征
Angew Chem Int Ed Engl. 2013 Aug 26;52(35):9251-5. doi: 10.1002/anie.201302863. Epub 2013 Jul 29.