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VDM Verlag DFT-Rechnungen zur homogenen Katalyse mit Übergangsmetallen: Olefinpolymerisation und asymmetrische Hydrierung

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Description

In diesem Buch werden zwei kontrovers diskutierte Themen der homogenen Katalyse behandelt: die Entstehung von Stereofehlern bei der Propenpolymerisation mit Zirkonocen-Katalysatoren durch back-skip und die Frage, ob in der asymmetrischen Hydrierung mit Rhodium basierten Phosphitkomplexen das von Halpern et al. formulierte anti-Schlüssel Schloss Prinzip Gültigkeit besitzt. Im ersten Teil wird zunächst versucht, dem Phänomen der bei erhöhter Temperatur in erhöhter Häufigkeit auftretenden, jedoch durch die statistischen Modelle nicht vorhergesagten, m Fehlerpentaden durch verbesserte Rechnungen beizukommen. In einem zweiten Schritt wurden Car-Parinello Moleküldynamik Rechnungen durchgeführt. Schließlich wurde für zwei Modellsysteme der Reaktionsweg des back-skip berechnet. Im zweiten Teil wird am Beispiel eines in der Arbeitsgruppe von Prof. Reetz gründlich untersuchten, monodentaten Rhodium Phosphit Katalysatorsystems untersucht, ob die Annahme, das in geringerer Konzentration vorliegende (Minor) Addukt bestimme die Konfiguration des Produktes gültig ist.

Product Specifications

Format
paperback
Domain
Amazon UK
Release Date
02 April 2008
Listed Since
09 September 2011

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