an Experimental and a Theoretical Study

Autor: Huszár, Bianka, Henyecz, Réka, Mucsi, Zoltán, Keglevich, György
Jazyk: angličtina
Rok vydání: 2021
Předmět:
Zdroj: Catalysts
Volume 11
Issue 8
ISSN: 2073-4344
DOI: 10.3390/catal11080933
Popis: An experimental and a theoretical study on the so far less investigated Cu(I) salt-catalyzed Hirao reaction of iodobenzene and diarylphosphine oxides (DAPOs) revealed that Cu(I)Br or Cu(I)Cl is the most efficient catalyst under microwave irradiation. The optimum conditions included 165 °C and a 1:2 molar ratio for DAPOs and triethylamine. The possible ligations of Cu(I) were studied in detail. Bisligated P---Cu(I)---P (A), P---Cu(I)---N (B) and N---Cu(I)---N (C) complexes were considered as the catalysts. Calculations on the mechanism suggested that complexes A and B may catalyze the P–C coupling, but the latter one is more advantageous both according to experiments and calculations pointing out the Cu(I) ® Cu(III) conversion in the oxidative addition step. The P–C coupling cannot take place with PhBr, as in this case, the catalyst complex cannot be regenerated.
Databáze: OpenAIRE
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