An expanded halogen bonding scale using astatine
| Autor: | Nicolas Galland, Jérôme Graton, Rémi Maurice, Cecilia Gomez Pech, Gilles Montavon, Jean-Yves Le Questel, Lu Liu, Julie Champion, Seyfeddine Rahali |
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| Přispěvatelé: | Laboratoire de physique subatomique et des technologies associées (SUBATECH), Université de Nantes - UFR des Sciences et des Techniques (UN UFR ST), Université de Nantes (UN)-Université de Nantes (UN)-Centre National de la Recherche Scientifique (CNRS)-Institut National de Physique Nucléaire et de Physique des Particules du CNRS (IN2P3)-IMT Atlantique Bretagne-Pays de la Loire (IMT Atlantique), Institut Mines-Télécom [Paris] (IMT)-Institut Mines-Télécom [Paris] (IMT), Chimie Et Interdisciplinarité : Synthèse, Analyse, Modélisation (CEISAM), Université de Nantes (UN)-Université de Nantes (UN)-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC), Qassim University [Kingdom of Saudi Arabia], This work was supported in part by grants from the French National Agency for Research called ‘Investissements d'Avenir’, Equipex Arronax-Plus (ANR-11-EQPX-0004), Labex IRON (ANR-11-LABX-18-01) and ISITE NExT (ANR-16-IDEX-0007). The work was carried out using HPC resources from CCIPL (Centre de Calcul Intensif des Pays de la Loire). The authors acknowledge the GIP ARRONAX for the production of At-211., ANR-11-EQPX-0004,ARRONAXPLUS,Nucléaire pour la Santé(2011), ANR-11-LABX-0018,IRON,Radiopharmaceutiques Innovants en Oncologie et Neurologie(2011), ANR-16-IDEX-0007,NExT (I-SITE),NExT (I-SITE)(2016) |
| Rok vydání: | 2021 |
| Předmět: |
Halogen bond
Scale (ratio) 010405 organic chemistry Intermolecular force Astatine monoiodide chemistry.chemical_element General Chemistry 010402 general chemistry 01 natural sciences Acceptor 3. Good health 0104 chemical sciences [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry Chemistry chemistry.chemical_compound chemistry Computational chemistry [CHIM.COOR]Chemical Sciences/Coordination chemistry Lewis acids and bases Astatine Carbon |
| Zdroj: | Chemical Science Chemical Science, The Royal Society of Chemistry, In press, ⟨10.1039/d1sc02133h⟩ |
| ISSN: | 2041-6539 2041-6520 |
| DOI: | 10.1039/d1sc02133h |
| Popis: | As a non-covalent interaction, halogen bonding is now acknowledged to be useful in all fields where the control of intermolecular recognition plays a pivotal role. Halogen-bond basicity scales allow quantification of the halogen bonding of referential donors with organic functional groups from a thermodynamic point of view. Herein we present the pKBAtI basicity scale to provide the community an overview of halogen-bond acceptor strength towards astatine, the most potent halogen-bond donor element. This experimental scale is erected on the basis of complexation constants measured between astatine monoiodide (AtI) and sixteen selected Lewis bases. It spans over 6 log units and culminates with a value of 5.69 ± 0.32 for N,N,N′,N′-tetramethylthiourea. On this scale, the carbon π-bases are the weakest acceptors, the oxygen derivatives cover almost two-thirds of the scale, and sulphur bases exhibit the highest AtI basicity. Regarding the applications of 211At in targeted radionuclide therapy, stronger labelling of carrier agents could be envisaged on the basis of the pKBAtI scale. Based on the halogen bonding between astatine monoiodide (AtI) and 16 Lewis bases, the newly established pKBAtI scale indicates that the halogen bond basicity of AtI follows the order C ≤ O ≤ S ≈ Se for the acceptor atomic site. |
| Databáze: | OpenAIRE |
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