Cooperative Intrinsic Basicity and Hydrogen Bonding Render SmI(2) More Azaphilic than Oxophilic

[Image: see text] It has been recently shown that SmI(2) is more azaphilic than oxophilic. Density functional theory calculations reveal that coordination of 1–3 molecules of ethylenediamine is more exothermic by up to 10 kcal/mol than coordination of the corresponding number of ethylene glycol mole...

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Autores principales: Kolin, Gil, Schwartz, Renana, Shuster, Daniel, Major, Dan Thomas, Hoz, Shmaryahu
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9647864/
https://www.ncbi.nlm.nih.gov/pubmed/36385862
http://dx.doi.org/10.1021/acsomega.2c04680
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author Kolin, Gil
Schwartz, Renana
Shuster, Daniel
Major, Dan Thomas
Hoz, Shmaryahu
author_facet Kolin, Gil
Schwartz, Renana
Shuster, Daniel
Major, Dan Thomas
Hoz, Shmaryahu
author_sort Kolin, Gil
collection PubMed
description [Image: see text] It has been recently shown that SmI(2) is more azaphilic than oxophilic. Density functional theory calculations reveal that coordination of 1–3 molecules of ethylenediamine is more exothermic by up to 10 kcal/mol than coordination of the corresponding number of ethylene glycol molecules. Taking into account also hydrogen bonds between ligands and tetrahydrofuran doubles this preference. The intrinsic affinity parallels the order of basicity. The cooperativity with the hydrogen bonding makes SmI(2) more azaphilic than oxophilic.
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spelling pubmed-96478642022-11-15 Cooperative Intrinsic Basicity and Hydrogen Bonding Render SmI(2) More Azaphilic than Oxophilic Kolin, Gil Schwartz, Renana Shuster, Daniel Major, Dan Thomas Hoz, Shmaryahu ACS Omega [Image: see text] It has been recently shown that SmI(2) is more azaphilic than oxophilic. Density functional theory calculations reveal that coordination of 1–3 molecules of ethylenediamine is more exothermic by up to 10 kcal/mol than coordination of the corresponding number of ethylene glycol molecules. Taking into account also hydrogen bonds between ligands and tetrahydrofuran doubles this preference. The intrinsic affinity parallels the order of basicity. The cooperativity with the hydrogen bonding makes SmI(2) more azaphilic than oxophilic. American Chemical Society 2022-10-25 /pmc/articles/PMC9647864/ /pubmed/36385862 http://dx.doi.org/10.1021/acsomega.2c04680 Text en © 2022 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by/4.0/Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Kolin, Gil
Schwartz, Renana
Shuster, Daniel
Major, Dan Thomas
Hoz, Shmaryahu
Cooperative Intrinsic Basicity and Hydrogen Bonding Render SmI(2) More Azaphilic than Oxophilic
title Cooperative Intrinsic Basicity and Hydrogen Bonding Render SmI(2) More Azaphilic than Oxophilic
title_full Cooperative Intrinsic Basicity and Hydrogen Bonding Render SmI(2) More Azaphilic than Oxophilic
title_fullStr Cooperative Intrinsic Basicity and Hydrogen Bonding Render SmI(2) More Azaphilic than Oxophilic
title_full_unstemmed Cooperative Intrinsic Basicity and Hydrogen Bonding Render SmI(2) More Azaphilic than Oxophilic
title_short Cooperative Intrinsic Basicity and Hydrogen Bonding Render SmI(2) More Azaphilic than Oxophilic
title_sort cooperative intrinsic basicity and hydrogen bonding render smi(2) more azaphilic than oxophilic
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9647864/
https://www.ncbi.nlm.nih.gov/pubmed/36385862
http://dx.doi.org/10.1021/acsomega.2c04680
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