Hydrogen and Lithium Bonds—Lewis Acid Units Possessing Multi-Center Covalent Bonds

MP2/aug-cc-pVTZ calculations were carried out on complexes wherein the proton or the lithium cation is located between π-electron systems, or between π-electron and σ-electron units. The acetylene or its fluorine and lithium derivatives act as the Lewis base π-electron species similarly to molecular...

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Autores principales:	Mohammad Aarabi, Samira Gholami, Sławomir J. Grabowski
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	hydrogen bond lithium bond multi-center covalent bond QTAIM SAPT NCI method Organic chemistry QD241-441
Acceso en línea:	https://doaj.org/article/9cc03f0582bf4fdb84f9ea354ef4b79a
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spelling	oai:doaj.org-article:9cc03f0582bf4fdb84f9ea354ef4b79a2021-11-25T18:28:38ZHydrogen and Lithium Bonds—Lewis Acid Units Possessing Multi-Center Covalent Bonds10.3390/molecules262269391420-3049https://doaj.org/article/9cc03f0582bf4fdb84f9ea354ef4b79a2021-11-01T00:00:00Zhttps://www.mdpi.com/1420-3049/26/22/6939https://doaj.org/toc/1420-3049MP2/aug-cc-pVTZ calculations were carried out on complexes wherein the proton or the lithium cation is located between π-electron systems, or between π-electron and σ-electron units. The acetylene or its fluorine and lithium derivatives act as the Lewis base π-electron species similarly to molecular hydrogen, which acts as the electron donor via its σ-electrons. These complexes may be classified as linked by π-H∙∙∙π/σ hydrogen bonds and π-Li∙∙∙π/σ lithium bonds. The properties of these interactions are discussed, and particularly the Lewis acid units are analyzed, because multi-center π-H or π-Li covalent bonds may occur in these systems. Various theoretical approaches were applied here to analyze the above-mentioned interactions—the Quantum Theory of Atoms in Molecules (QTAIM), the Symmetry-Adapted Perturbation Theory (SAPT) and the Non-Covalent Interaction (NCI) method.Mohammad AarabiSamira GholamiSławomir J. GrabowskiMDPI AGarticlehydrogen bondlithium bondmulti-center covalent bondQTAIMSAPTNCI methodOrganic chemistryQD241-441ENMolecules, Vol 26, Iss 6939, p 6939 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	hydrogen bond lithium bond multi-center covalent bond QTAIM SAPT NCI method Organic chemistry QD241-441
spellingShingle	hydrogen bond lithium bond multi-center covalent bond QTAIM SAPT NCI method Organic chemistry QD241-441 Mohammad Aarabi Samira Gholami Sławomir J. Grabowski Hydrogen and Lithium Bonds—Lewis Acid Units Possessing Multi-Center Covalent Bonds
description	MP2/aug-cc-pVTZ calculations were carried out on complexes wherein the proton or the lithium cation is located between π-electron systems, or between π-electron and σ-electron units. The acetylene or its fluorine and lithium derivatives act as the Lewis base π-electron species similarly to molecular hydrogen, which acts as the electron donor via its σ-electrons. These complexes may be classified as linked by π-H∙∙∙π/σ hydrogen bonds and π-Li∙∙∙π/σ lithium bonds. The properties of these interactions are discussed, and particularly the Lewis acid units are analyzed, because multi-center π-H or π-Li covalent bonds may occur in these systems. Various theoretical approaches were applied here to analyze the above-mentioned interactions—the Quantum Theory of Atoms in Molecules (QTAIM), the Symmetry-Adapted Perturbation Theory (SAPT) and the Non-Covalent Interaction (NCI) method.
format	article
author	Mohammad Aarabi Samira Gholami Sławomir J. Grabowski
author_facet	Mohammad Aarabi Samira Gholami Sławomir J. Grabowski
author_sort	Mohammad Aarabi
title	Hydrogen and Lithium Bonds—Lewis Acid Units Possessing Multi-Center Covalent Bonds
title_short	Hydrogen and Lithium Bonds—Lewis Acid Units Possessing Multi-Center Covalent Bonds
title_full	Hydrogen and Lithium Bonds—Lewis Acid Units Possessing Multi-Center Covalent Bonds
title_fullStr	Hydrogen and Lithium Bonds—Lewis Acid Units Possessing Multi-Center Covalent Bonds
title_full_unstemmed	Hydrogen and Lithium Bonds—Lewis Acid Units Possessing Multi-Center Covalent Bonds
title_sort	hydrogen and lithium bonds—lewis acid units possessing multi-center covalent bonds
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/9cc03f0582bf4fdb84f9ea354ef4b79a
work_keys_str_mv	AT mohammadaarabi hydrogenandlithiumbondslewisacidunitspossessingmulticentercovalentbonds AT samiragholami hydrogenandlithiumbondslewisacidunitspossessingmulticentercovalentbonds AT sławomirjgrabowski hydrogenandlithiumbondslewisacidunitspossessingmulticentercovalentbonds
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Hydrogen and Lithium Bonds—Lewis Acid Units Possessing Multi-Center Covalent Bonds

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