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
Document type
Dataset
Creators
CreatorsAffiliationORCID
Calcagno, FrancescoDepartment of Industrial Chemistry “Toso Montanari”, University of Bologna; Center for Chemical Catalysis – C3, University of Bologna0000-0002-0986-4425
Cesari, CristianaDepartment of Industrial Chemistry “Toso Montanari”, University of Bologna; Center for Chemical Catalysis – C3, University of Bologna0000-0003-2595-2078
Gagliardi, AnnaDepartment of Industrial Chemistry “Toso Montanari”, University of Bologna; Center for Chemical Catalysis – C3, University of Bologna0000-0002-4311-5671
Messori, AlessandroDepartment of Industrial Chemistry “Toso Montanari”, University of Bologna; Center for Chemical Catalysis – C3, University of Bologna0000-0003-2445-0914
Piazzi, AndreaDepartment of Industrial Chemistry “Toso Montanari”, University of Bologna; Center for Chemical Catalysis – C3, University of Bologna0000-0001-9498-6103
Tamassia, FilippoDepartment of Industrial Chemistry “Toso Montanari”, University of Bologna0000-0003-4145-7827
Garavelli, MarcoDepartment of Industrial Chemistry “Toso Montanari”, University of Bologna0000-0002-0796-289X
Himo, FahmiDepartment of Organic Chemistry, Arrhenius Laboratory, Stockholm University0000-0002-1012-5611
Mazzoni, RitaDepartment of Industrial Chemistry “Toso Montanari”, University of Bologna; Center for Chemical Catalysis – C3, University of Bologna0000-0002-8926-9203
Rivalta, IvanDepartment of Industrial Chemistry “Toso Montanari”, University of Bologna; Center for Chemical Catalysis – C3, University of Bologna; ENSL, CNRS, Laboratoire de Chimie UMR 51820000-0002-1208-602X
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
Affiliation
ORCID
Type
Himo, Fahmi
Department of Organic Chemistry, Arrhenius Laboratory, Stockholm University
Contact person
Mazzoni, Rita
Department of Industrial Chemistry “Toso Montanari”, University of Bologna; Center for Chemical Catalysis – C3, University of Bologna
Contact person
Rivalta, Ivan
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
Contact person
Deposit date
02 Oct 2024 07:57
Last modified
02 Oct 2024 07:57
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

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