Ionic Association in CH(3)–(CH(2)–CF(2))(n)–CH(3)(PVDF)–Li(+)–(CF(3)SO(2))(2)N(–) for n = 1, 4: A Computational Approach

[Image: see text] The ionic conductivity of solid polymer electrolytes is governed by the ionic association caused by the polymer···Li(+) and the anion···Li(+) interactions. We performed the density functional calculation to analyze the molecular interactions in the CH(3)–(CH(2)–CF(2))(n)–CH(3)–Li(+...

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Autores principales: Daniel, Mathew, Duggan, Susan G., Seol, Kyung, McManus, Gregory J., Dhumal, Nilesh R.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8892668/
https://www.ncbi.nlm.nih.gov/pubmed/35252702
http://dx.doi.org/10.1021/acsomega.1c06797
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author Daniel, Mathew
Duggan, Susan G.
Seol, Kyung
McManus, Gregory J.
Dhumal, Nilesh R.
author_facet Daniel, Mathew
Duggan, Susan G.
Seol, Kyung
McManus, Gregory J.
Dhumal, Nilesh R.
author_sort Daniel, Mathew
collection PubMed
description [Image: see text] The ionic conductivity of solid polymer electrolytes is governed by the ionic association caused by the polymer···Li(+) and the anion···Li(+) interactions. We performed the density functional calculation to analyze the molecular interactions in the CH(3)–(CH(2)–CF(2))(n)–CH(3)–Li(+)–(CF(3)SO(2))(2)N(–) for n = 1,4 systems. The gauche conformation is predicted in the lowest energy conformer of pure polymer except for n = 1. The lithium coordination number with the polymer is changed from 3 to 2 in the presence of anion for n = 2, 4 systems. The consequences of the Li(+) ion and Li(+)–(CF(3)SO(2))(2)N(–) to the vibrational spectrum are studied to understand the ionic association at the molecular level.
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spelling pubmed-88926682022-03-03 Ionic Association in CH(3)–(CH(2)–CF(2))(n)–CH(3)(PVDF)–Li(+)–(CF(3)SO(2))(2)N(–) for n = 1, 4: A Computational Approach Daniel, Mathew Duggan, Susan G. Seol, Kyung McManus, Gregory J. Dhumal, Nilesh R. ACS Omega [Image: see text] The ionic conductivity of solid polymer electrolytes is governed by the ionic association caused by the polymer···Li(+) and the anion···Li(+) interactions. We performed the density functional calculation to analyze the molecular interactions in the CH(3)–(CH(2)–CF(2))(n)–CH(3)–Li(+)–(CF(3)SO(2))(2)N(–) for n = 1,4 systems. The gauche conformation is predicted in the lowest energy conformer of pure polymer except for n = 1. The lithium coordination number with the polymer is changed from 3 to 2 in the presence of anion for n = 2, 4 systems. The consequences of the Li(+) ion and Li(+)–(CF(3)SO(2))(2)N(–) to the vibrational spectrum are studied to understand the ionic association at the molecular level. American Chemical Society 2022-02-15 /pmc/articles/PMC8892668/ /pubmed/35252702 http://dx.doi.org/10.1021/acsomega.1c06797 Text en © 2022 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by-nc-nd/4.0/Permits non-commercial access and re-use, provided that author attribution and integrity are maintained; but does not permit creation of adaptations or other derivative works (https://creativecommons.org/licenses/by-nc-nd/4.0/).
spellingShingle Daniel, Mathew
Duggan, Susan G.
Seol, Kyung
McManus, Gregory J.
Dhumal, Nilesh R.
Ionic Association in CH(3)–(CH(2)–CF(2))(n)–CH(3)(PVDF)–Li(+)–(CF(3)SO(2))(2)N(–) for n = 1, 4: A Computational Approach
title Ionic Association in CH(3)–(CH(2)–CF(2))(n)–CH(3)(PVDF)–Li(+)–(CF(3)SO(2))(2)N(–) for n = 1, 4: A Computational Approach
title_full Ionic Association in CH(3)–(CH(2)–CF(2))(n)–CH(3)(PVDF)–Li(+)–(CF(3)SO(2))(2)N(–) for n = 1, 4: A Computational Approach
title_fullStr Ionic Association in CH(3)–(CH(2)–CF(2))(n)–CH(3)(PVDF)–Li(+)–(CF(3)SO(2))(2)N(–) for n = 1, 4: A Computational Approach
title_full_unstemmed Ionic Association in CH(3)–(CH(2)–CF(2))(n)–CH(3)(PVDF)–Li(+)–(CF(3)SO(2))(2)N(–) for n = 1, 4: A Computational Approach
title_short Ionic Association in CH(3)–(CH(2)–CF(2))(n)–CH(3)(PVDF)–Li(+)–(CF(3)SO(2))(2)N(–) for n = 1, 4: A Computational Approach
title_sort ionic association in ch(3)–(ch(2)–cf(2))(n)–ch(3)(pvdf)–li(+)–(cf(3)so(2))(2)n(–) for n = 1, 4: a computational approach
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8892668/
https://www.ncbi.nlm.nih.gov/pubmed/35252702
http://dx.doi.org/10.1021/acsomega.1c06797
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