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Klassifizierung polarer Metall-Kohlenstoff-Bindungen in hauptgruppenmetallorganischen Verbindungen mittels experimenteller Elektronendichteanalyse

dc.contributor.advisorStalke, Dietmar Prof. Dr.
dc.contributor.authorMünch, Annika
dc.date.accessioned2020-10-20T14:11:40Z
dc.date.available2020-10-20T14:11:40Z
dc.date.issued2020-10-20
dc.identifier.urihttp://hdl.handle.net/21.11130/00-1735-0000-0005-14B9-4
dc.identifier.urihttp://dx.doi.org/10.53846/goediss-8169
dc.language.isodeude
dc.publisherNiedersächsische Staats- und Universitätsbibliothek Göttingende
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/
dc.subject.ddc540de
dc.titleKlassifizierung polarer Metall-Kohlenstoff-Bindungen in hauptgruppenmetallorganischen Verbindungen mittels experimenteller Elektronendichteanalysede
dc.typedoctoralThesisde
dc.title.translatedClassification of polar metal-carbon bonds in main group organometallic compounds with experimental electron density analysisde
dc.contributor.refereeStalke, Dietmar Prof. Dr.
dc.date.examination2020-07-07
dc.description.abstractengIn general, organometallic compounds are characterized by their metal-carbon bond. This is characterized by its polar nature. Examples of this class of compounds are Grignard reagents and organolithium compounds such as n-butyllithium (nBuLi). They are widely used in industry as stoichiometric reagents; for example, they are useful both stoichiometrically and catalytically for many polymerization reactions. Almost all syntheses of polymer chemistry from alkene-containing compounds are carried out using organometallic catalysts. The polyethylene (PE) and polypropylene (PP) used worldwide are produced both from the heterogeneous Ziegler-Natta catalysis and homogeneously, for example via metallocene-controlled catalysis. Alkyllithium (RLi) and alkylaluminum compounds (R3Al) are characteristic examples of this class of compounds, as they reflect its properties. They are used as a highly basic nucleophilic and strongly reducing reagent. So far, many variables have been examined when examining these reagents, but the influence and degree of polarity have not yet been considered. The method of high-resolution X-ray structure analysis is suitable for examining this variable. As part of this dissertation, the topological analysis of the experimentally obtained electron density with the aid of the QTAIM developed by R. F. W. BADER was used to elucidate the bonding situation of the main group organometallic compounds and the imido analogue of sulfuric acid. The electron density was obtained using the HANSEN-COPPENS formalism for description by means of a suitable multipole model against high-resolution X-ray diffraction data. Quantum chemical calculations were carried out as a supporting method. In addition to the elucidation of the polar metal carbon or sulfur nitrogen bond, various data processing methods and models to describe the ED could be tested due to the excellent quality of the X-ray diffraction data. The focus of this study was the description of the hydrogen oscillation using different methods.de
dc.contributor.coRefereeWaitz, Thomas Prof. Dr.
dc.contributor.thirdRefereeAlcarazo, Manuel Prof. Dr.
dc.contributor.thirdRefereeGeil, Burkhard Prof. Dr.
dc.contributor.thirdRefereeZeuch, Thomas Prof. Dr.
dc.contributor.thirdRefereeKunkel, Nathalie Prof. Dr.
dc.subject.engCharge Density Analysisde
dc.subject.engAlkyllithiumde
dc.subject.engCrystal structurede
dc.identifier.urnurn:nbn:de:gbv:7-21.11130/00-1735-0000-0005-14B9-4-6
dc.affiliation.instituteFakultät für Chemiede
dc.subject.gokfullChemie  (PPN62138352X)de
dc.identifier.ppn1736064843


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