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Changes in Structure and Reactivity of Ng(2) Encapsulated in Fullerenes: A Density Functional Theory Study

Noble gas can be no noble in certain situations from the perspective of structure, bonding, and reactivity. These situations could be extreme experimental conditions or others. In this contribution, we systematically investigate the impact of fullerene encapsulation on molecular structure and chemic...

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Autores principales: Li, Meng, He, Xin, Wang, Bin, Zhao, Dongbo, Rong, Chunying, Chattaraj, Pratim K., Liu, Shubin
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Frontiers Media S.A. 2020
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7350904/
https://www.ncbi.nlm.nih.gov/pubmed/32719776
http://dx.doi.org/10.3389/fchem.2020.00566
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author Li, Meng
He, Xin
Wang, Bin
Zhao, Dongbo
Rong, Chunying
Chattaraj, Pratim K.
Liu, Shubin
author_facet Li, Meng
He, Xin
Wang, Bin
Zhao, Dongbo
Rong, Chunying
Chattaraj, Pratim K.
Liu, Shubin
author_sort Li, Meng
collection PubMed
description Noble gas can be no noble in certain situations from the perspective of structure, bonding, and reactivity. These situations could be extreme experimental conditions or others. In this contribution, we systematically investigate the impact of fullerene encapsulation on molecular structure and chemical reactivity of noble gas dimers (Ng(2)) in a few fullerene molecules. To that end, we consider He(2), Ne(2), and Ar(2) dimers encapsulated in C(50), C(60), and C(70) fullerenes. We unveil that bond distances of Ng(2) inside fullerene become substantially smaller and noble gas atoms become more electrophilic. In return, these noble gas dimers make fullerene molecules more nucleophilic. Using analytical tools from density functional theory, conceptual density functional theory, and information-theoretic approach, we appreciate the nature and origin of these structure and reactivity changes. The results and conclusions from this work should provide more new insights from the viewpoint of changing the perspectives of noble gas reactivity.
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spelling pubmed-73509042020-07-26 Changes in Structure and Reactivity of Ng(2) Encapsulated in Fullerenes: A Density Functional Theory Study Li, Meng He, Xin Wang, Bin Zhao, Dongbo Rong, Chunying Chattaraj, Pratim K. Liu, Shubin Front Chem Chemistry Noble gas can be no noble in certain situations from the perspective of structure, bonding, and reactivity. These situations could be extreme experimental conditions or others. In this contribution, we systematically investigate the impact of fullerene encapsulation on molecular structure and chemical reactivity of noble gas dimers (Ng(2)) in a few fullerene molecules. To that end, we consider He(2), Ne(2), and Ar(2) dimers encapsulated in C(50), C(60), and C(70) fullerenes. We unveil that bond distances of Ng(2) inside fullerene become substantially smaller and noble gas atoms become more electrophilic. In return, these noble gas dimers make fullerene molecules more nucleophilic. Using analytical tools from density functional theory, conceptual density functional theory, and information-theoretic approach, we appreciate the nature and origin of these structure and reactivity changes. The results and conclusions from this work should provide more new insights from the viewpoint of changing the perspectives of noble gas reactivity. Frontiers Media S.A. 2020-07-03 /pmc/articles/PMC7350904/ /pubmed/32719776 http://dx.doi.org/10.3389/fchem.2020.00566 Text en Copyright © 2020 Li, He, Wang, Zhao, Rong, Chattaraj and Liu. http://creativecommons.org/licenses/by/4.0/ This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.
spellingShingle Chemistry
Li, Meng
He, Xin
Wang, Bin
Zhao, Dongbo
Rong, Chunying
Chattaraj, Pratim K.
Liu, Shubin
Changes in Structure and Reactivity of Ng(2) Encapsulated in Fullerenes: A Density Functional Theory Study
title Changes in Structure and Reactivity of Ng(2) Encapsulated in Fullerenes: A Density Functional Theory Study
title_full Changes in Structure and Reactivity of Ng(2) Encapsulated in Fullerenes: A Density Functional Theory Study
title_fullStr Changes in Structure and Reactivity of Ng(2) Encapsulated in Fullerenes: A Density Functional Theory Study
title_full_unstemmed Changes in Structure and Reactivity of Ng(2) Encapsulated in Fullerenes: A Density Functional Theory Study
title_short Changes in Structure and Reactivity of Ng(2) Encapsulated in Fullerenes: A Density Functional Theory Study
title_sort changes in structure and reactivity of ng(2) encapsulated in fullerenes: a density functional theory study
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7350904/
https://www.ncbi.nlm.nih.gov/pubmed/32719776
http://dx.doi.org/10.3389/fchem.2020.00566
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