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N-Heterocyclic Carbene-Metal Complexes - Theoretical Calculations

Autoři: Turek Jan | Panov Illia | Broeckaert Lies | Pinter Balazs | De Proft Frank | Padělková Zdeňka | Růžička Aleš

Rok: 2013

Druh publikace: ostatní - přednáška nebo poster

Strana od-do: nestránkováno

Tituly:

Jazyk	Název	Abstrakt	Klíčová slova
eng	N-Heterocyclic Carbene-Metal Complexes - Theoretical Calculations	The history of N-Heterocyclic carbenes (NHC) started in the late 60's with the pioneering works of Öfele [1] and Wanzlick [2]. But they have not received much attention for nearly 30 years until the publication of Arduengo's work ''A Stable Crystalline Carbene'' [3] in 1991. During the next two decades, NHC became one of the most studied compounds of modern chemistry [4,5]. One of the main reasons for that are their excellent bonding properties which resemble well established phosphines and cyclopentadienyls. With the rapid development in the field of NHC, the need for theoretical calculations has arisen. For example Frenking's work describes the nature of the chemical bonding in transition metal NHC carbene complexes on the basis of the experiences from previous calculations on Fischer and Schrock type carbenes [6]. The major target of the presented work was firstly an insight into the nature of the carbene-metal bond and various bonding modes of different NHC, and secondly a detailed study of coinage metal complexes (Scheme 1). All calculations are based on the experimental results with appropriate simplifications and changes.	N-Heterocyclic Carbene-Metal Complexes; Theoretical Calculations