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

Name: Dataset of Combined Computational-Experimental Study of Ru(0)-Catalyzed Guerbet Reaction
Keywords: DFT calculations

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

Document type

Dataset

Creators

Creators	ORCID	Affiliation
Calcagno, Francesco	0000-0002-0986-4425	Department of Industrial Chemistry “Toso Montanari”, University of Bologna; Center for Chemical Catalysis – C3, University of Bologna
Cesari, Cristiana	0000-0003-2595-2078	Department of Industrial Chemistry “Toso Montanari”, University of Bologna; Center for Chemical Catalysis – C3, University of Bologna
Gagliardi, Anna	0000-0002-4311-5671	Department of Industrial Chemistry “Toso Montanari”, University of Bologna; Center for Chemical Catalysis – C3, University of Bologna
Messori, Alessandro	0000-0003-2445-0914	Department of Industrial Chemistry “Toso Montanari”, University of Bologna; Center for Chemical Catalysis – C3, University of Bologna
Piazzi, Andrea	0000-0001-9498-6103	Department of Industrial Chemistry “Toso Montanari”, University of Bologna; Center for Chemical Catalysis – C3, University of Bologna
Tamassia, Filippo	0000-0003-4145-7827	Department of Industrial Chemistry “Toso Montanari”, University of Bologna
Garavelli, Marco	0000-0002-0796-289X	Department of Industrial Chemistry “Toso Montanari”, University of Bologna
Himo, Fahmi	0000-0002-1012-5611	Department of Organic Chemistry, Arrhenius Laboratory, Stockholm University
Mazzoni, Rita	0000-0002-8926-9203	Department of Industrial Chemistry “Toso Montanari”, University of Bologna; Center for Chemical Catalysis – C3, University of Bologna
Rivalta, Ivan	0000-0002-1208-602X	Department of Industrial Chemistry “Toso Montanari”, University of Bologna; Center for Chemical Catalysis – C3, University of Bologna; ENSL, CNRS, Laboratoire de Chimie UMR 5182

Keywords

DFT calculations

Subjects

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

Name

ORCID

Type

Affiliation

Himo, Fahmi

0000-0002-1012-5611

Contact person

Department of Organic Chemistry, Arrhenius Laboratory, Stockholm University

Mazzoni, Rita

0000-0002-8926-9203

Contact person

Department of Industrial Chemistry “Toso Montanari”, University of Bologna; Center for Chemical Catalysis – C3, University of Bologna

Rivalta, Ivan

0000-0002-1208-602X

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

Deposit date

02 Oct 2024 07:57

Last modified

11 Apr 2025 13:27

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Related identifier type

Relation type

Code

DOI

this upload is supplement to

https://doi.org/10.1016/j.xcrp.2024.102291

Project name

ALCOVAL - Biomass-derived alcohols and polyols valorisation and use by dehydrogenation/hydrogenation reactions promoted by bifunctional and proton-responsive homogeneous catalysts (ALCOVAL)

Funding program

MUR - PRIN 2022

URI

https://amsacta.unibo.it/id/eprint/7842