Dataset of Combined Computational-Experimental Study of Ru(0)-Catalyzed Guerbet Reaction

Calcagno, Francesco ; Cesari, Cristiana ; Gagliardi, Anna ; Messori, Alessandro ; Piazzi, Andrea ; Tamassia, Filippo ; Garavelli, Marco ; Himo, Fahmi ; Mazzoni, Rita ; Rivalta, Ivan (2024) Dataset of Combined Computational-Experimental Study of Ru(0)-Catalyzed Guerbet Reaction. University of Bologna. DOI 10.6092/unibo/amsacta/7842. [Dataset]
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Abstract

The present dataset contains data collected in order to computationally disclose the reaction mechanism of the Guerbet reaction in the presence of a Ru(0)-NHC catalyst and NaEtO as co-catalyst. The dataset is composed by cartesian coordinates of optimized geometries of the stationary points characterized with the density functional theory (DFT) calculations.

Abstract
Tipologia del documento
Dataset
Autori
AutoreORCIDAffiliazioneROR
Calcagno, Francesco0000-0002-0986-4425Department of Industrial Chemistry “Toso Montanari”, University of Bologna; Center for Chemical Catalysis – C3, University of Bologna
Cesari, Cristiana0000-0003-2595-2078Department of Industrial Chemistry “Toso Montanari”, University of Bologna; Center for Chemical Catalysis – C3, University of Bologna
Gagliardi, Anna0000-0002-4311-5671Department of Industrial Chemistry “Toso Montanari”, University of Bologna; Center for Chemical Catalysis – C3, University of Bologna
Messori, Alessandro0000-0003-2445-0914Department of Industrial Chemistry “Toso Montanari”, University of Bologna; Center for Chemical Catalysis – C3, University of Bologna
Piazzi, Andrea0000-0001-9498-6103Department of Industrial Chemistry “Toso Montanari”, University of Bologna; Center for Chemical Catalysis – C3, University of Bologna
Tamassia, Filippo0000-0003-4145-7827Department of Industrial Chemistry “Toso Montanari”, University of Bologna
Garavelli, Marco0000-0002-0796-289XDepartment of Industrial Chemistry “Toso Montanari”, University of Bologna
Himo, Fahmi0000-0002-1012-5611Department of Organic Chemistry, Arrhenius Laboratory, Stockholm University
Mazzoni, Rita0000-0002-8926-9203Department of Industrial Chemistry “Toso Montanari”, University of Bologna; Center for Chemical Catalysis – C3, University of Bologna
Rivalta, Ivan0000-0002-1208-602XDepartment of Industrial Chemistry “Toso Montanari”, University of Bologna; Center for Chemical Catalysis – C3, University of Bologna; ENSL, CNRS, Laboratoire de Chimie UMR 5182
Parole chiave
DFT calculations
Settori scientifico-disciplinari
Area 03 - Scienze chimiche > CHIM/02 Chimica fisica
Area 03 - Scienze chimiche > CHIM/03 Chimica generale e inorganica
DOI
10.6092/unibo/amsacta/7842
Contributors
Contributor
ORCID
Tipo
Affiliazione
Himo, Fahmi
Contact person
Department of Organic Chemistry, Arrhenius Laboratory, Stockholm University
Mazzoni, Rita
Contact person
Department of Industrial Chemistry “Toso Montanari”, University of Bologna; Center for Chemical Catalysis – C3, University of Bologna
Rivalta, Ivan
Contact person
Department of Industrial Chemistry “Toso Montanari”, University of Bologna, via Piero Gobetti 85, 40129 Bologna, Italy; Center for Chemical Catalysis – C3, University of Bologna, via Piero Gobetti 85, 40129 Bologna, Italy; ENSL, CNRS, Laboratoire de Chimi
Data di deposito
02 Ott 2024 07:57
Ultima modifica
11 Apr 2025 13:27
Risorse collegate
Tipologia
Relazione
Identificativo
DOI
questo contributo è un supplemento di
Nome del Progetto
ALCOVAL - Biomass-derived alcohols and polyols valorisation and use by dehydrogenation/hydrogenation reactions promoted by bifunctional and proton-responsive homogeneous catalysts (ALCOVAL)
Programma di finanziamento
MUR - PRIN 2022
URI
https://amsacta.unibo.it/id/eprint/7842

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