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dc.contributor.authorGrabowski, Sławomir
dc.date.accessioned2018-06-08T12:25:08Z
dc.date.available2018-06-08T12:25:08Z
dc.date.issued2017-02
dc.identifier.citationCrystals 7(2) : (2017) // Article ID 43es_ES
dc.identifier.issn2073-4352
dc.identifier.urihttp://hdl.handle.net/10810/27435
dc.description.abstractTetrel 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.sponsorshipFinancial 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.isoenges_ES
dc.publisherMDPIes_ES
dc.rightsinfo:eu-repo/semantics/openAccesses_ES
dc.rights.urihttp://creativecommons.org/licenses/by/3.0/es/*
dc.subjecttetrel bondes_ES
dc.subjectsigma-holees_ES
dc.subjectQuantum Theory of "Atoms in Molecules"es_ES
dc.subjectNatural Bond Orbital (NBO) methodes_ES
dc.subjectelectron charge density shiftes_ES
dc.subjectsupramolecular forcees_ES
dc.subjectmolecular-complexeses_ES
dc.subjectbonding interactiones_ES
dc.subjectcrystal-structureses_ES
dc.subjectmatrix-isolationes_ES
dc.subjects(n)2 reactiones_ES
dc.subjectbasis-setses_ES
dc.subjectab-initioes_ES
dc.subjectpseudopotentialses_ES
dc.subjectammoniaes_ES
dc.titleLewis Acid Properties of Tetrel Tetrafluorides—The Coincidence of the -Hole Concept with the QTAIM Approaches_ES
dc.typeinfo:eu-repo/semantics/articlees_ES
dc.rights.holder2017 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.holderAtribución 3.0 España*
dc.relation.publisherversionhttp://www.mdpi.com/2073-4352/7/2/43es_ES
dc.identifier.doi10.3390/cryst7020043
dc.departamentoesCiencia y tecnología de polímeroses_ES
dc.departamentoeuPolimeroen zientzia eta teknologiaes_ES


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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/).
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 article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).