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The Quantum Chemistry Group of the Universitat Rovira i Virgili (URV) has a quite long tradition, its research activity having started at the end of the 1970s. The primary goal of the QGC is to contribute to the understanding of the electronic structure and the derived properties of a large variety of systems, related by a common aspect: their complexity. The present research lines involve the analysis and modeling of catalytic reaction mechanisms, both homogeneous and heterogeneous, the study of photochemical reactions, the interpretation of spectroscopic phenomena, of red-ox properties or the magnetic behaviour of a variety of materials, from molecules, to clusters and solids. Professor Josep M. Poblet is the current director of the group. Former directors have been Professor Enric Canadell (1979-1983) and Professor Rosa Caballol (1983-2008).

The Quantum Chemistry Group belongs to the Department of Physical and Inorganic Chemistry and develops all its activities at the Faculty of Chemistry. The group also belongs to the Reference Net in Theoretical and Computational Chemistry (Xarxa de Referència d'R+D+I de Química Teòrica i Computacional).

Recently, the QCG has been audited and received the ISO 9001 certificate, which is granted by the German organization TÜV Rheinland.

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A Zigzag Sc2C2 Carbide Cluster inside a [88]Fullerene Cage with One Heptagon, Sc2C2@Cs(hept)-C88: A Kinetically-Trapped Fullerene Formed by C2 Insertion? DOI: 10.19061/iochem-bd-2-7

This dataset derived results are published in:

Manuscript title: A Zigzag Sc2C2 Carbide Cluster inside a [88]Fullerene Cage with One Heptagon, Sc2C2@Cs(hept)-C88: A Kinetically-Trapped Fullerene Formed by C2 Insertion?

Journal: J. Am. Chem. Soc.

DOI: 10.1021/jacs.6b07912

Borylation_Dienes_Gerard_Bru DOI: 10.19061/iochem-bd-2-58

No other publication derived

Boryl-cupration_Cyclization DOI: 10.19061/iochem-bd-2-79

No other publication derived

C78Cl6-C5Cl6 DOI: 10.19061/iochem-bd-2-13

No other publication derived

Co9-Co9Ge DOI: 10.19061/iochem-bd-2-25

No other publication derived

Cr2M DOI: 10.19061/iochem-bd-2-30

No other publication derived

DOI__NUMBER

No other publication derived

DOI_NUMBER_Cyclopropenones

No other publication derived

EMF_separation_u2c78_vs_u2c80 DOI: 10.19061/iochem-bd-2-40

No other publication derived

Experimenta!

No other publication derived

Fe4-SK_acidic DOI: 10.19061/iochem-bd-2-77

This dataset derived results are published in:

Manuscript title: Water Oxidation Electrocatalysis in Acidic Media with Fe-Containing 2 POMs/Carbon Composites

Journal: Inorg. Chem.

DOI: 10.1021/acs.inorgchem.4c04422

fe-salophen DOI: 10.19061/iochem-bd-2-69

No other publication derived

fullerene_C92

No other publication derived

H2O2_decomposition_over_Zr(IV)-substituted_Lindqvist DOI: 10.19061/iochem-bd-2-62

Most representative structures for the mechanistic elucidation of the H2O2 decomposition reaction over a Zr-substituted lindvquist tungstate. All structures are optimized with the B3LYP functional using a 6-31G(d,p) (for O and H) and lanldz (for W and Zr) basis sets.

This dataset derived results are published in:

Manuscript title: Resolving the mechanism for H2O2 decomposition over Zr(IV)-substituted Lindqvist tungstate. Evidences of singlet oxygen intermediacy

Journal: ACS Catal.

DOI: 10.1021/acscatal.3c02416

La3N@C92: An Endohedral Metallofullerene Governed by Kinetic Factors? DOI: 10.19061/iochem-bd-2-2

This dataset derived results are published in:

Manuscript title: La3N@C92: An Endohedral Metallofullerene Governed by Kinetic Factors?

Journal: Inorg. Chem.

DOI: 10.1021/acs.inorgchem.5b02414

Mapping_alpha_boryl_carbanion DOI: 10.19061/iochem-bd-2-52

No other publication derived

METB_Paper DOI: 10.19061/iochem-bd-2-75

This dataset derived results are published in:

Manuscript title: Exciton Delocalization and Triplet Diffusion in Singlet Fission Materials: A Many-Electron Tight-Binding and Non-Orthogonal CI Study

Journal: J. Phys. Chem. C

DOI: 10.1021/acs.jpcc.4c08037

Methane catalytic amination via a detected copper-nitrene intermediate

This dataset derived results are published in:

Manuscript title: Methane catalytic amination via a detected copper-nitrene intermediate

Mixed_Dimetallic_Cluster_Fullerenes DOI: 10.19061/iochem-bd-2-28

This dataset derived results are published in:

Manuscript title: Novel Mixed Dimetallic Cluster Fullerenes:ScGdO@C3v(8)-C82 and ScGdC2@C2v(9)-C82.

Mo_substituted_PW12 DOI: 10.19061/iochem-bd-2-33

This dataset derived results are published in:

Manuscript title: Controlling the Activity and Stability of 2 Electrochemical Interfaces Using Atom-by- 3 Atom Metal Substitution of Redox Species

DOI: 10.1021/acsnano.8b06813

NbPOM-epox DOI: 10.19061/iochem-bd-2-27

This dataset derived results are published in:

Manuscript title: Relevance of Protons in Heterolytic Activation of H 2 O 2 over Nb(V): Insights from Model Studies on Nb-Substituted Polyoxometalates

Journal: ACS Catal.

NFSI_DOI DOI: 10.19061/iochem-bd-2-80

No other publication derived

N=N_cleavage_Ta2H2 DOI: 10.19061/iochem-bd-2-53

No other publication derived

On the role of the imide axial ligand in the spin and oxidation state of Mn corrole and corrolazine complexes DOI: 10.19061/iochem-bd-2-4

This dataset derived results are published in:

Manuscript title: Role of the Imide Axial Ligand in the Spin and Oxidation State of Manganese Corrole and Corrolazine Complexes

Journal: Inorg. Chem.

DOI: 10.1021/acs.inorgchem.6b00194

P2W15Mo3_Super_Reduction

No other publication derived

Pd13-Pd15 DOI: 10.19061/iochem-bd-2-8

No other publication derived

POMatMOF-545 DOI: 10.19061/iochem-bd-2-71

No other publication derived

POMCo4 DOI: 10.19061/iochem-bd-2-6

This dataset derived results are published in:

Manuscript title: Tetracobalt-polyoxometalate catalysts for water oxidation: Key mechanistic details

Journal: Key mechanistic details J. Catal.

DOI: Key mechanistic details 10.1016/j.jcat.2017.03.018

POM-silica-bodipy DOI: 10.19061/iochem-bd-2-43

This dataset derived results are published in:

Manuscript title: Tuning Photoinduced Electron Transfer in POM‐Bodipy Hybrids by Controlling the Environment: Experiment and Theory

Journal: Angew. Chem.

DOI: 10.1002/ange.202014677

POMSnFF DOI: 10.19061/iochem-bd-2-22

No other publication derived

Preyssler DOI: 10.19061/iochem-bd-2-49

No other publication derived

PV14-benzylammonium_in_water DOI: 10.19061/iochem-bd-2-61

No other publication derived

PW11-Au(100) DOI: 10.19061/iochem-bd-2-10

This dataset derived results are published in:

Manuscript title: Counterintuitive Adsorption of [PW11O39]7– on Au(100)

Journal: Inorg. Chem.

DOI: 10.1021/acs.inorgchem.6b0303

Reactive Force Field Development for Propane Dehydrogenation on Platinum Surfaces DOI: 10.19061/iochem-bd-2-66

This dataset derived results are published in:

Manuscript title: Reactive Force Field Development for Propane Dehydrogenation on Platinum Surfaces

ReCO2 DOI: 10.19061/iochem-bd-2-1

This dataset derived results are published in:

Manuscript title: Photoreduction Mechanism of CO2 to CO Catalyzed by a Rhenium(I)–Polyoxometalate Hybrid Compound

Journal: ACS Catal.

DOI: 10.1021/acscatal.6b01638

Re_CO2_reduction DOI: 10.19061/iochem-bd-2-46

No other publication derived

RWGS_on_Ni_Cu DOI: 10.19061/iochem-bd-2-68

No other publication derived

Sc2O@C2n_family_ DOI: 10.19061/iochem-bd-2-17

No other publication derived

Sc2O@Td(19151)-C76: Hindered Cluster Motion inside a Tetrahedral Carbon Cage Probed by Crystallographic and Computational Studies

This dataset derived results are published in:

Manuscript title: Sc2O@Td(19151)-C76: Hindered Cluster Motion inside a Tetrahedral Carbon Cage Probed by Crystallographic and Computational Studies

Journal: Chem. Eur. J.

DOI: 10.1002/chem.201500904

Sc3N@C2n_growth_ DOI: 10.19061/iochem-bd-2-16

No other publication derived

Sc3O@C80 DOI: 10.19061/iochem-bd-2-5

No other publication derived

ScY@C3v(8)-C82 DOI: 10.19061/iochem-bd-2-60

No other publication derived

Ta_Sulfido_Study

Set of calculations for the mechanistic and electronic properties study of di- and tetra-metallic Tantalum compounds. In the case of the ditantalum complexes have been characterized their mechanism for activating dihydrogen molecules for the dearomatization of benzilic fragments realising toluene.

This dataset derived results are published in:

Manuscript title: Reductive Hydrogenation on Sulfido-Bridged Tantalum Complexes: A Mechanistic Insight

Journal: Inorg. Chem.

DOI: 10.1021/acs.inorgchem.3c00043

Th2@C80 DOI: 10.19061/iochem-bd-2-41

No other publication derived

Th@C2(14)-C86_+_Th@C3(18)-C86 DOI: 10.19061/iochem-bd-2-67

No other publication derived

th@c82 DOI: 10.19061/iochem-bd-2-11

No other publication derived

Th@C86_ipr_11 DOI: 10.19061/iochem-bd-2-34

No other publication derived

Ti-epox_TBHP DOI: 10.19061/iochem-bd-2-47

This dataset derived results are published in:

Manuscript title: Reaction Pathway Discrimination in Alkene Oxidation Reactions by Designed Ti‐Siloxy‐Polyoxometalates

Journal: ChemCatChem

DOI: 10.1002/cctc.202001779

Ti-SiloxPOM_stability DOI: 10.19061/iochem-bd-2-70

No other publication derived

U2@C2n DOI: 10.19061/iochem-bd-2-59

No other publication derived

U2@C80 DOI: 10.19061/iochem-bd-2-20

No other publication derived

U2N@Ih(7)-C80 DOI: 10.19061/iochem-bd-2-42

No other publication derived

U@C2n_(2n=60,70,72,74) DOI: 10.19061/iochem-bd-2-35

No other publication derived

U@C2n(2n=82-86)Symmetry DOI: 10.19061/iochem-bd-2-55

No other publication derived

U@C82_U@C74 DOI: 10.19061/iochem-bd-2-14

No other publication derived

UN@C2(13)-C84 DOI: 10.19061/iochem-bd-2-72

No other publication derived

UN@C2(13)-C84_positions DOI: 10.19061/iochem-bd-2-76

No other publication derived

Unusual_C2h-symmetric_trans-1-(bis-pyrrolidine)-tetra-malonate_h DOI: 10.19061/iochem-bd-2-18

A totally unanticipated regio- and stereoisomerically pure C2h-symmetric trans-1-(bis-pyrrolidine)-tetra-malonate hexa-adduct of C60 was obtained via a topologically controlled method, followed by a 1,3-dipolar cycloaddition reaction. The structures of the products were elucidated by 1H and 13C NMR and by X-ray crystallography. The unexpected regio- and stereoselectivity observed, supported by theoretical calculations, was found to be a consequence of malonate–pyrrolidine interactions.

This dataset derived results are published in:

Manuscript title: Unusual C2h-Symmetric trans-1-(Bis-pyrrolidine)-tetra-malonate Hexa-Adducts of C60: The Unexpected Regio- and Stereocontrol Mediated by Malonate–Pyrrolidine Interaction

Journal: Chem. Eur. J.

DOI: 10.1002/chem.201702866

V10 Bioactivity DOI: 10.19061/iochem-bd-2-82

This project investigates the proton-coupled electron transfer (PCET) behavior of vanadium oxide clusters: V₁, V₂, V₄, and V₁₀. Using DFT, calculations were performed both on the isolated vanadate species and in the presence of organic cations H·4-Me₂AmPy⁺ and H·1-MeIm⁺. The aim is to understand how these cations affect the redox properties and PCET thermodynamics of the clusters. The dataset includes optimized geometries, electronic energies, and free energy profiles that map both stepwise and concerted PCET pathways, providing insights into how ion pairing may influence electron and proton dynamics.

No other publication derived

V18 DOI: 10.19061/iochem-bd-2-32

No other publication derived

VASP-PDH-Pt-C3N4 DOI: 10.19061/iochem-bd-2-73

No other publication derived

V-POM DOI: 10.19061/iochem-bd-2-29

This dataset derived results are published in:

Manuscript title: Modeling the Oxygen Vacancy at a Molecular Vanadium(III) Silica–Supported Catalyst

Journal: J. Am. Chem. Soc.

WOC_POMs_Fe2Co2-WK,_Co3W-WK,_Co4-WK DOI: 10.19061/iochem-bd-2-65

This dataset derived results are published in:

Manuscript title: Accelerating water oxidation – a mixed Co/Fe polyoxometalate with improved turnover characteristics

Journal: Chemical Science Chem. Sci.

DOI: 10.1039/D3SC04002J

Zr6-POhydrolysis DOI: 10.19061/iochem-bd-2-63

No other publication derived

ZrPOM-epox DOI: 10.19061/iochem-bd-2-50

This dataset derived results are published in:

Manuscript title: Activation of H2O2 over Zr(IV). Insights from Model Studies on Zr-Monosubstituted Lindqvist Tungstates

Journal: ACS Catal.

DOI: 10.1021/acscatal.1c02485

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