Lewis Acid Properties of Tetrel Tetrafluorides—The Coincidence of the -Hole Concept with the QTAIM Approach
dc.contributor.author | Grabowski, Sławomir | |
dc.date.accessioned | 2018-06-08T12:25:08Z | |
dc.date.available | 2018-06-08T12:25:08Z | |
dc.date.issued | 2017-02 | |
dc.identifier.citation | Crystals 7(2) : (2017) // Article ID 43 | es_ES |
dc.identifier.issn | 2073-4352 | |
dc.identifier.uri | http://hdl.handle.net/10810/27435 | |
dc.description.abstract | Tetrel bond is analysed for a series of ZF(4) (Z = C, Si, Ge) complexes with one and two NH3 or AsH3 ligands. The MP2/aug-cc-pVTZ calculations were performed and supported by results of the Quantum Theory of Atoms in Molecules (QTAIM) and the Natural Bond Orbitals (NBO) approaches. The Z-tetrel atoms of complexes analysed interact through their sigma-holes with nitrogen or arsenic Lewis base centres; these interactions correspond to the Z-N/As bond paths according to the QTAIM approach. The QTAIM and NBO results show that these interactions are relatively strong and they possess numerous characteristics of covalent bonds. The theoretical analysis is supported by the discussion on crystal structures which are characterized by the same type interactions. | es_ES |
dc.description.sponsorship | Financial support comes from Eusko Jaurlaritza (GIC IT-588-13) and the Spanish Office for Scientific Research (CTQ2012-38496-C05-04). Technical and human support provided by Informatikako Zerbitzu Orokora-Servicio General de Informatica de la Universidad del Pais Vasco (SGI/IZO-SGIker UPV/EHU), Ministerio de Ciencia e Innovacion (MICINN), Gobierno Vasco Eusko Jaurlanitza (GV/EJ), and European Social Fund (ESF) is gratefully acknowledged. | es_ES |
dc.language.iso | eng | es_ES |
dc.publisher | MDPI | es_ES |
dc.rights | info:eu-repo/semantics/openAccess | es_ES |
dc.rights.uri | http://creativecommons.org/licenses/by/3.0/es/ | * |
dc.subject | tetrel bond | es_ES |
dc.subject | sigma-hole | es_ES |
dc.subject | Quantum Theory of "Atoms in Molecules" | es_ES |
dc.subject | Natural Bond Orbital (NBO) method | es_ES |
dc.subject | electron charge density shift | es_ES |
dc.subject | supramolecular force | es_ES |
dc.subject | molecular-complexes | es_ES |
dc.subject | bonding interaction | es_ES |
dc.subject | crystal-structures | es_ES |
dc.subject | matrix-isolation | es_ES |
dc.subject | s(n)2 reaction | es_ES |
dc.subject | basis-sets | es_ES |
dc.subject | ab-initio | es_ES |
dc.subject | pseudopotentials | es_ES |
dc.subject | ammonia | es_ES |
dc.title | Lewis Acid Properties of Tetrel Tetrafluorides—The Coincidence of the -Hole Concept with the QTAIM Approach | es_ES |
dc.type | info:eu-repo/semantics/article | es_ES |
dc.rights.holder | 2017 by the author; 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 (http://creativecommons.org/licenses/by/4.0/). | es_ES |
dc.rights.holder | Atribución 3.0 España | * |
dc.relation.publisherversion | http://www.mdpi.com/2073-4352/7/2/43 | es_ES |
dc.identifier.doi | 10.3390/cryst7020043 | |
dc.departamentoes | Ciencia y tecnología de polímeros | es_ES |
dc.departamentoeu | Polimeroen zientzia eta teknologia | es_ES |
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Except where otherwise noted, this item's license is described as 2017 by the author; licensee MDPI, Basel, Switzerland. This article is an open access
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(CC BY) license (http://creativecommons.org/licenses/by/4.0/).