Weak interactions in furan dimers

Dimers of furan, 2,3-dihydrofuran, 2,5-dihydrofuran and tetrahydrofuran were investigated with the use of theoretical methods to determine the interactions that keep the molecules together. The QTAIM and NCI methods confirmed that for furan dimers the C–H⋯O hydrogen bond and stacking interactions ca...

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Autor principal: Majerz, Irena
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2018
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6267657/
https://www.ncbi.nlm.nih.gov/pubmed/30218198
http://dx.doi.org/10.1007/s10822-018-0163-5
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author Majerz, Irena
author_facet Majerz, Irena
author_sort Majerz, Irena
collection PubMed
description Dimers of furan, 2,3-dihydrofuran, 2,5-dihydrofuran and tetrahydrofuran were investigated with the use of theoretical methods to determine the interactions that keep the molecules together. The QTAIM and NCI methods confirmed that for furan dimers the C–H⋯O hydrogen bond and stacking interactions can form the dimers with similar energy. For 2,3-dihydrofuran, 2,5-dihydrofuran and tetrahydrofuran, the decisive mechanism of dimer formation is the stacking interaction between the furan rings. ELECTRONIC SUPPLEMENTARY MATERIAL: The online version of this article (10.1007/s10822-018-0163-5) contains supplementary material, which is available to authorized users.
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spelling pubmed-62676572018-12-18 Weak interactions in furan dimers Majerz, Irena J Comput Aided Mol Des Article Dimers of furan, 2,3-dihydrofuran, 2,5-dihydrofuran and tetrahydrofuran were investigated with the use of theoretical methods to determine the interactions that keep the molecules together. The QTAIM and NCI methods confirmed that for furan dimers the C–H⋯O hydrogen bond and stacking interactions can form the dimers with similar energy. For 2,3-dihydrofuran, 2,5-dihydrofuran and tetrahydrofuran, the decisive mechanism of dimer formation is the stacking interaction between the furan rings. ELECTRONIC SUPPLEMENTARY MATERIAL: The online version of this article (10.1007/s10822-018-0163-5) contains supplementary material, which is available to authorized users. Springer International Publishing 2018-09-14 2018 /pmc/articles/PMC6267657/ /pubmed/30218198 http://dx.doi.org/10.1007/s10822-018-0163-5 Text en © The Author(s) 2018 Open AccessThis article is distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made.
spellingShingle Article
Majerz, Irena
Weak interactions in furan dimers
title Weak interactions in furan dimers
title_full Weak interactions in furan dimers
title_fullStr Weak interactions in furan dimers
title_full_unstemmed Weak interactions in furan dimers
title_short Weak interactions in furan dimers
title_sort weak interactions in furan dimers
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6267657/
https://www.ncbi.nlm.nih.gov/pubmed/30218198
http://dx.doi.org/10.1007/s10822-018-0163-5
work_keys_str_mv AT majerzirena weakinteractionsinfurandimers

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