Homogeneous Catalytic CO2 Hydrogenation by [Fe]-Hydrogenase Bioinspired Complexes: A Computational Study

Computational modeling at the DLPNO-CCSD(T)/CBS//M06-L/def2-TZVP level of theory was used to propose four different iron catalysts whose structures were inspired on the [Fe]-hydrogenase active site: [Fe(MePNNHNP)(acmp)] (C(1), MePNNHNP = 2,6-bis(dimethylphosphine), acmp = acylmethylpyridine), [...

Ausführliche Beschreibung

Gespeichert in:

Bibliographische Detailangaben
Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2022-04, Vol.126 (13), p.2082-2090
Hauptverfasser:	Ramos, Vania M, de Oliveira-Filho, Antonio G. S, de Lima Batista, Ana Paula
Format:	Artikel
Sprache:	eng
Schlagworte:	A: Structure, Spectroscopy, and Reactivity of Molecules and Clusters
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!

Schreiben Sie den ersten Kommentar!