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Study of Beryllium, Magnesium, and Spodium Bonds to Carbenes and Carbodiphosphoranes

The aim of this article is to present results of theoretical study on the properties of C⋯M bonds, where C is either a carbene or carbodiphosphorane carbon atom and M is an acidic center of MX [Formula: see text] (M = Be, Mg, Zn). Due to the rarity of theoretical data regarding the C⋯Zn bond (i.e.,...

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Autor principal: Jabłoński, Mirosław
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8071025/
https://www.ncbi.nlm.nih.gov/pubmed/33920004
http://dx.doi.org/10.3390/molecules26082275
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author Jabłoński, Mirosław
author_facet Jabłoński, Mirosław
author_sort Jabłoński, Mirosław
collection PubMed
description The aim of this article is to present results of theoretical study on the properties of C⋯M bonds, where C is either a carbene or carbodiphosphorane carbon atom and M is an acidic center of MX [Formula: see text] (M = Be, Mg, Zn). Due to the rarity of theoretical data regarding the C⋯Zn bond (i.e., the zinc bond), the main focus is placed on comparing the characteristics of this interaction with C⋯Be (beryllium bond) and C⋯Mg (magnesium bond). For this purpose, theoretical studies ([Formula: see text] B97X-D/6-311++G(2df,2p)) have been performed for a large group of dimers formed by MX [Formula: see text] (X = H, F, Cl, Br, Me) and either a carbene ((NH [Formula: see text]) [Formula: see text] C, imidazol-2-ylidene, imidazolidin-2-ylidene, tetrahydropyrymid-2-ylidene, cyclopropenylidene) or carbodiphosphorane ((PH [Formula: see text]) [Formula: see text] C, (NH [Formula: see text]) [Formula: see text] C) molecule. The investigated dimers are characterized by a very strong charge transfer effect from either the carbene or carbodiphosphorane molecule to the MX [Formula: see text] one. This may even be over six times as strong as in the water dimer. According to the QTAIM and NCI method, the zinc bond is not very different than the beryllium bond, with both featuring a significant covalent contribution. However, the zinc bond should be definitely stronger if delocalization index is considered.
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spelling pubmed-80710252021-04-26 Study of Beryllium, Magnesium, and Spodium Bonds to Carbenes and Carbodiphosphoranes Jabłoński, Mirosław Molecules Article The aim of this article is to present results of theoretical study on the properties of C⋯M bonds, where C is either a carbene or carbodiphosphorane carbon atom and M is an acidic center of MX [Formula: see text] (M = Be, Mg, Zn). Due to the rarity of theoretical data regarding the C⋯Zn bond (i.e., the zinc bond), the main focus is placed on comparing the characteristics of this interaction with C⋯Be (beryllium bond) and C⋯Mg (magnesium bond). For this purpose, theoretical studies ([Formula: see text] B97X-D/6-311++G(2df,2p)) have been performed for a large group of dimers formed by MX [Formula: see text] (X = H, F, Cl, Br, Me) and either a carbene ((NH [Formula: see text]) [Formula: see text] C, imidazol-2-ylidene, imidazolidin-2-ylidene, tetrahydropyrymid-2-ylidene, cyclopropenylidene) or carbodiphosphorane ((PH [Formula: see text]) [Formula: see text] C, (NH [Formula: see text]) [Formula: see text] C) molecule. The investigated dimers are characterized by a very strong charge transfer effect from either the carbene or carbodiphosphorane molecule to the MX [Formula: see text] one. This may even be over six times as strong as in the water dimer. According to the QTAIM and NCI method, the zinc bond is not very different than the beryllium bond, with both featuring a significant covalent contribution. However, the zinc bond should be definitely stronger if delocalization index is considered. MDPI 2021-04-14 /pmc/articles/PMC8071025/ /pubmed/33920004 http://dx.doi.org/10.3390/molecules26082275 Text en © 2021 by the author. 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
Jabłoński, Mirosław
Study of Beryllium, Magnesium, and Spodium Bonds to Carbenes and Carbodiphosphoranes
title Study of Beryllium, Magnesium, and Spodium Bonds to Carbenes and Carbodiphosphoranes
title_full Study of Beryllium, Magnesium, and Spodium Bonds to Carbenes and Carbodiphosphoranes
title_fullStr Study of Beryllium, Magnesium, and Spodium Bonds to Carbenes and Carbodiphosphoranes
title_full_unstemmed Study of Beryllium, Magnesium, and Spodium Bonds to Carbenes and Carbodiphosphoranes
title_short Study of Beryllium, Magnesium, and Spodium Bonds to Carbenes and Carbodiphosphoranes
title_sort study of beryllium, magnesium, and spodium bonds to carbenes and carbodiphosphoranes
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8071025/
https://www.ncbi.nlm.nih.gov/pubmed/33920004
http://dx.doi.org/10.3390/molecules26082275
work_keys_str_mv AT jabłonskimirosław studyofberylliummagnesiumandspodiumbondstocarbenesandcarbodiphosphoranes