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Conferència "Substituent Effect on Cycloaddition [2+2+2]. Reactions using the Wilkinson's Catalyst. DFT calculations"
 
Període:
1 de juny, 12h
Lloc:
Parc Científic, Sala-Aulari 2
Organitza:
Institut de Química Computacional de la Universitat de Girona

Conferència a càrrec d'Anna Dachs de l'IQC.

Substituent Effect on Cycloaddition [2+2+2] Reactions using the Wilkinson’s Catalyst. DFT calculations
Anna Dachs, Anna Roglans, Miquel Solà

The intramolecular [2+2+2] cycloaddition reaction of various enediynes using
transition metal has been studied in several works.1 Recently, Shibata and coworkers reported an enantioselective intramolecular [2+2+2] cycloaddition of
various enediynes using Rh-H8-BINAP catalyst.1 They assumed that the
asymmetric induction depends on the structure of tethers.
In this work, Density Functional Theory calculations were performed in order to
study the oxidative coupling step of several enediynes analyzing the role of the
carbon and heteroatom-tethered and also comparing the reactivity with the
ligand phosphines present in the Rh-catalyst.