σ-Aromaticity in planar pentacoordinate aluminium and gallium clusters

Planar hypercoordinate structures are gaining immense attention due to the shift from common paradigm. Herein, our high level ab initio calculations predict that planar pentacoordinate aluminium and gallium centres in Cu(5)Al(2+) and Cu(5)Ga(2+) clusters are global minima in their singlet ground sta...

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Autores principales: Kalita, Amlan J., Sarmah, Kangkan, Yashmin, Farnaz, Borah, Ritam R., Baruah, Indrani, Deka, Rinu P., Guha, Ankur K.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9203769/
https://www.ncbi.nlm.nih.gov/pubmed/35710864
http://dx.doi.org/10.1038/s41598-022-14430-4
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author Kalita, Amlan J.
Sarmah, Kangkan
Yashmin, Farnaz
Borah, Ritam R.
Baruah, Indrani
Deka, Rinu P.
Guha, Ankur K.
author_facet Kalita, Amlan J.
Sarmah, Kangkan
Yashmin, Farnaz
Borah, Ritam R.
Baruah, Indrani
Deka, Rinu P.
Guha, Ankur K.
author_sort Kalita, Amlan J.
collection PubMed
description Planar hypercoordinate structures are gaining immense attention due to the shift from common paradigm. Herein, our high level ab initio calculations predict that planar pentacoordinate aluminium and gallium centres in Cu(5)Al(2+) and Cu(5)Ga(2+) clusters are global minima in their singlet ground states. These clusters are thermodynamically and kinetically very stable. Detailed electronic structure analyses reveal the presence of σ-aromaticity which is the driving force for the stability of the planar form.
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spelling pubmed-92037692022-06-18 σ-Aromaticity in planar pentacoordinate aluminium and gallium clusters Kalita, Amlan J. Sarmah, Kangkan Yashmin, Farnaz Borah, Ritam R. Baruah, Indrani Deka, Rinu P. Guha, Ankur K. Sci Rep Article Planar hypercoordinate structures are gaining immense attention due to the shift from common paradigm. Herein, our high level ab initio calculations predict that planar pentacoordinate aluminium and gallium centres in Cu(5)Al(2+) and Cu(5)Ga(2+) clusters are global minima in their singlet ground states. These clusters are thermodynamically and kinetically very stable. Detailed electronic structure analyses reveal the presence of σ-aromaticity which is the driving force for the stability of the planar form. Nature Publishing Group UK 2022-06-16 /pmc/articles/PMC9203769/ /pubmed/35710864 http://dx.doi.org/10.1038/s41598-022-14430-4 Text en © The Author(s) 2022 https://creativecommons.org/licenses/by/4.0/Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/ (https://creativecommons.org/licenses/by/4.0/) .
spellingShingle Article
Kalita, Amlan J.
Sarmah, Kangkan
Yashmin, Farnaz
Borah, Ritam R.
Baruah, Indrani
Deka, Rinu P.
Guha, Ankur K.
σ-Aromaticity in planar pentacoordinate aluminium and gallium clusters
title σ-Aromaticity in planar pentacoordinate aluminium and gallium clusters
title_full σ-Aromaticity in planar pentacoordinate aluminium and gallium clusters
title_fullStr σ-Aromaticity in planar pentacoordinate aluminium and gallium clusters
title_full_unstemmed σ-Aromaticity in planar pentacoordinate aluminium and gallium clusters
title_short σ-Aromaticity in planar pentacoordinate aluminium and gallium clusters
title_sort σ-aromaticity in planar pentacoordinate aluminium and gallium clusters
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9203769/
https://www.ncbi.nlm.nih.gov/pubmed/35710864
http://dx.doi.org/10.1038/s41598-022-14430-4
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