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Elucidating the Aromatic Properties of Covalent Organic Frameworks Surface for Enhanced Polar Solvent Adsorption

Covalent organic frameworks (COFs) have a distinguished surface as they are mostly made by boron, carbon, nitrogen and oxygen. Many applications of COFs rely on polarity, size, charge, stability and hydrophobicity/hydrophilicity of their surface. In this study, two frequently used COFs sheets, COF-1...

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Autores principales: Borzehandani, Mostafa Yousefzadeh, Abdulmalek, Emilia, Abdul Rahman, Mohd Basyaruddin, Latif, Muhammad Alif Mohammad
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8199954/
https://www.ncbi.nlm.nih.gov/pubmed/34205141
http://dx.doi.org/10.3390/polym13111861
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author Borzehandani, Mostafa Yousefzadeh
Abdulmalek, Emilia
Abdul Rahman, Mohd Basyaruddin
Latif, Muhammad Alif Mohammad
author_facet Borzehandani, Mostafa Yousefzadeh
Abdulmalek, Emilia
Abdul Rahman, Mohd Basyaruddin
Latif, Muhammad Alif Mohammad
author_sort Borzehandani, Mostafa Yousefzadeh
collection PubMed
description Covalent organic frameworks (COFs) have a distinguished surface as they are mostly made by boron, carbon, nitrogen and oxygen. Many applications of COFs rely on polarity, size, charge, stability and hydrophobicity/hydrophilicity of their surface. In this study, two frequently used COFs sheets, COF-1 and covalent triazine-based frameworks (CTF-1), are studied. In addition, a theoretical porous graphene (TPG) was included for comparison purposes. The three solid sheets were investigated for aromaticity and stability using quantum mechanics calculations and their ability for water and ethanol adsorption using molecular dynamics simulations. COF-1 demonstrated the poorest aromatic character due to the highest energy delocalization interaction between B–O bonding orbital of sigma type and unfilled valence-shell nonbonding of boron. CTF-1 was identified as the least kinetically stable and the most chemically reactive. Both COF-1 and CTF-1 showed good surface properties for selective adsorption of water via hydrogen bonding and electrostatic interactions. Among the three sheets, TPG’s surface was mostly affected by aromatic currents and localized π electrons on the phenyl rings which in turn made it the best platform for selective adsorption of ethanol via van der Waals interactions. These results can serve as guidelines for future studies on solvent adsorption for COFs materials.
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spelling pubmed-81999542021-06-14 Elucidating the Aromatic Properties of Covalent Organic Frameworks Surface for Enhanced Polar Solvent Adsorption Borzehandani, Mostafa Yousefzadeh Abdulmalek, Emilia Abdul Rahman, Mohd Basyaruddin Latif, Muhammad Alif Mohammad Polymers (Basel) Article Covalent organic frameworks (COFs) have a distinguished surface as they are mostly made by boron, carbon, nitrogen and oxygen. Many applications of COFs rely on polarity, size, charge, stability and hydrophobicity/hydrophilicity of their surface. In this study, two frequently used COFs sheets, COF-1 and covalent triazine-based frameworks (CTF-1), are studied. In addition, a theoretical porous graphene (TPG) was included for comparison purposes. The three solid sheets were investigated for aromaticity and stability using quantum mechanics calculations and their ability for water and ethanol adsorption using molecular dynamics simulations. COF-1 demonstrated the poorest aromatic character due to the highest energy delocalization interaction between B–O bonding orbital of sigma type and unfilled valence-shell nonbonding of boron. CTF-1 was identified as the least kinetically stable and the most chemically reactive. Both COF-1 and CTF-1 showed good surface properties for selective adsorption of water via hydrogen bonding and electrostatic interactions. Among the three sheets, TPG’s surface was mostly affected by aromatic currents and localized π electrons on the phenyl rings which in turn made it the best platform for selective adsorption of ethanol via van der Waals interactions. These results can serve as guidelines for future studies on solvent adsorption for COFs materials. MDPI 2021-06-03 /pmc/articles/PMC8199954/ /pubmed/34205141 http://dx.doi.org/10.3390/polym13111861 Text en © 2021 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Borzehandani, Mostafa Yousefzadeh
Abdulmalek, Emilia
Abdul Rahman, Mohd Basyaruddin
Latif, Muhammad Alif Mohammad
Elucidating the Aromatic Properties of Covalent Organic Frameworks Surface for Enhanced Polar Solvent Adsorption
title Elucidating the Aromatic Properties of Covalent Organic Frameworks Surface for Enhanced Polar Solvent Adsorption
title_full Elucidating the Aromatic Properties of Covalent Organic Frameworks Surface for Enhanced Polar Solvent Adsorption
title_fullStr Elucidating the Aromatic Properties of Covalent Organic Frameworks Surface for Enhanced Polar Solvent Adsorption
title_full_unstemmed Elucidating the Aromatic Properties of Covalent Organic Frameworks Surface for Enhanced Polar Solvent Adsorption
title_short Elucidating the Aromatic Properties of Covalent Organic Frameworks Surface for Enhanced Polar Solvent Adsorption
title_sort elucidating the aromatic properties of covalent organic frameworks surface for enhanced polar solvent adsorption
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8199954/
https://www.ncbi.nlm.nih.gov/pubmed/34205141
http://dx.doi.org/10.3390/polym13111861
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