A Journey inside the U28 Nanocapsule

Uranyl nanocapsules DFT calculations tantalum

This dataset derived results are published in:

Manuscript title: Full paper

Journal: Chem. Eur. J.

DOI: 10.1002/chem.201200801

Alkali-Driven Disassembly and Reassembly of Molecular Niobium Oxide in Water DOI: 10.19061/iochem-bd-1-88

Alkali counterions for polyoxometalate (POM) clusters control solubility with distinct periodic trends, but evidence for alkali control over speciation is ambiguous. Here we show that a simple Nb-POM, [Nb10O28]6– ({Nb10}), converts to oligomers of (HxNb24O72)(24–x)– ({Nb24}) upon adding only alkali chloride salts, even in buffered neutral solutions.

This dataset derived results are published in:

Manuscript title: Alkali-Driven Disassembly and Reassembly of Molecular Niobium Oxide in Water

Journal: J. Am. Chem. Soc.

DOI: 10.1021/jacs.8b05015

AlNb12 DOI: 10.19061/iochem-bd-1-242

No other publication derived

Al(x)Cr(y)_Keggin_oxos DOI: 10.19061/iochem-bd-1-23

This dataset derived results are published in:

Manuscript title: Crystallizing Elusive Chromium Polycations.

Journal: Chem

DOI: 10.1016/j.chempr.2016.11.006

A Metal-Free Synthesis of N-Aryl Carbamates under Ambient Conditions DOI: 10.19061/iochem-bd-1-3

This dataset derived results are published in:

Manuscript title: A Metal-Free Synthesis of N-Aryl Carbamates under Ambient Conditions

Journal: Angew. Chem. Int. Ed.

DOI: 10.1002/anie.201504956

Analysis of the interaction between Keplerate nanocapsules and their anionic ligands DOI: 10.19061/iochem-bd-1-33

This dataset derived results are published in:

Manuscript title: Anions coordinating anions: Analysis of the interaction between anionic Keplerate nanocapsules and their anionic ligands

Journal: PCCP

DOI: 10.1039/C6CP08511C

Anderson-POMs DOI: 10.19061/iochem-bd-1-136

No other publication derived

AnS2(2+)_cations DOI: 10.19061/iochem-bd-1-30

Actinide disulphide dications, AnS22+, were produced in the gas phase for An = Th and Np by reaction of An2+ cations with the sulfur-atom donor COS, in a sequential abstraction process of two sulfur atoms, as examined by FTICR mass spectrometry. For An = Pu and Am, An2+ ions were unreactive with COS and did not yield any sulphide species. High level multiconfigurational (CASPT2) calculations were performed to assess the structures and bonding of the new AnS22+ species obtained for An = Th, Np, as well as for An = Pu to examine trends along the An series, and for An = U to compare with a previous experimental study and DFT computational scrutiny of US22+. The CASPT2 results showed that, like in the case of uranium, the new AnS22+ ions have ground states with triangular geometries, corresponding to the presence of a persulphide in the case of thorium that formally leads to a stable ThIVS22+ species, while a supersulphide appears to be present in the case of U, Np and Pu, formally leading to a AnIIIS22+ species. The computations also revealed that linear thioactinyl structures are higher in energy, with a difference that increases fourfold upon moving from U to Pu, apparently indicating that it will be even more pronounced for Am.

This dataset derived results are published in:

Manuscript title: Synthesis, structure and bonding of actinide disulphide dications in the gas phase

Journal: PCCP

DOI: 10.1039/c7cp01446e

Aromatic_Amination_of_Lactones DOI: 10.19061/iochem-bd-1-21

This dataset derived results are published in:

Manuscript title: Metal-Free Synthesis of N-Aryl Amides using Organocatalytic Ring-Opening Aminolysis of Lactones

Journal: ChemSusChem

DOI: 10.1002/cssc.201700415

Bisepoxyalcohol cyclization DOI: 10.19061/iochem-bd-1-232

DFT calculations (WB97XD/6-311G(d,p)) for the domino cyclization of a bisepoxyalcohol derivative catalyzed by an Al triphenolate complex

This dataset derived results are published in:

Manuscript title: Domino Synthesis of Bicyclic 3,5-Anhydro Furanose Mimics Using a Binary Al(III) Complex/Halide Catalyst

Journal: ACS Catal.

DOI: 10.1021/acscatal.2c00925

Br catalyzed propylene carbonate formation DOI: 10.19061/iochem-bd-1-132

Static calculations (PM6, PM7 and M06-2X) for Br-catalyzed carbon dioxide fixation from propylene oxide to propylene carbonate.

No other publication derived

Calculations_GroupV

No other publication derived

Carbonated Rings Acetylation and Isomerization Mechanism DOI: 10.19061/iochem-bd-1-171

Isomerization and Alcohol protection with Imidazole Acetate and TBD

This dataset derived results are published in:

Manuscript title: Organocatalytic Trapping of Elusive Carbon Dioxide based Heterocycles through a Kinetically Controlled Cascade Process

Journal: Angew. Chem. Int. Ed.

DOI: 10.1002/anie.202007350

Cs+ contac ion-pairing between hexaniobates and hexatantalates DOI: 10.19061/iochem-bd-1-31

Computational studies ascertained more persistent Cs+–[Ta6O19] ion pairs than Cs+–[Nb6O19] ion pairs, and bond energy decomposition analyses determined relativistic effects to be the differentiating factor between the two. These distinctions are likely responsible for many of the unexplained differences between aqueous Nb and Ta chemistry, while they are so similar in the solid state.

This dataset derived results are published in:

Manuscript title: Cs+ contac ion-pairing between hexaniobates and hexatantalates

Journal: PCCP

DOI: 10.1039/C6CP08454K

Deciphering key intermediates DOI: 10.19061/iochem-bd-1-58

The identification of catalytic intermediates in the conversion of carbon dioxide is vital for improved catalyst design and optimization of structure–reactivity relationships, but remains elusive. Here, we report that intermolecular hydrogen bonding interactions between an epoxy alcohol, water and the catalyst structure are crucial towards the formation of a cyclic carbonate from carbon dioxide. A combination of multiple in situ and ex situ techniques including substrate labelling, kinetic studies, computational analysis, operando infrared spectroscopy and X-ray diffraction was applied to identify and support the structural connectivities of several previously unknown intermediates. An epoxy alcohol–water cluster formed by hydrogen bonding was identified as the initial intermediate able to trap CO2 and an elusive alkyl carbonate anion was also detected. The synergistic spectroscopic and computational analysis shown here offers a unique insight under operando conditions, as well as a useful analytical blueprint for key suggested intermediates in other mechanistically related CO2 conversion processes.

This dataset derived results are published in:

Manuscript title: Deciphering key intermediates in the transformation of carbon dioxide into heterocyclic products

Journal: Nature Catalysis

Disorder

No other publication derived

Electronic Structure Studies on the Whole Keplerate Family DOI: 10.19061/iochem-bd-1-24

A comprehensive study on the electronic structure of nano-scale molecular oxide capsules of the type [{MVI(MVI)5O21}12{M'V2O2(μ-X)(μ-Y)(Ln- )}30](12+n)-, where M,M'=Mo,W, and the bridging ligands X,Y=O,S, carried out by means of density functional theory based methods.

This dataset derived results are published in:

Manuscript title: Electronic Structure Studies on the Whole Keplerate Family: Predicting New Members

Journal: Chem. Eur. J.

DOI: 10.1002/chem.201605981

Elucidating Sulfide Activation Mode in Metal-Catalyzed Sulfoxidation Reactivity DOI: 10.19061/iochem-bd-1-225

DFT calculations (PBE-D3/TZ2P) for sulfoxidation mechanisms for Ti and Hf, testing multiple substitution patterns and attack modes.

This dataset derived results are published in:

Manuscript title: Elucidating Sulfide Activation Mode in Metal-Catalyzed Sulfoxidation Reactivity

Journal: Inorg. Chem.

DOI: 10.1021/acs.inorgchem.2c00037

Evaluation of the Catalytic Activity DOI: 10.19061/iochem-bd-1-110

The reaction mechanism for formation of cyclic carbonates from CO2 and 1,2-epoxyhexane catalyzed by the [Al(amino-triphenolate)]/NBu4I binary system has been investigated by using Density Functional Theory (DFT) based methods. A monometallic mechanism is proposed and the main steps of the reaction are described in detail. The energetic span model (δE) was used to theoretically determine the turnover frequencies (TOFs) of the catalytic cycle and to evaluate the efficiency of the aluminum complex in mediating the CO2 addition reaction. Our findings indicate that entropy changes in solution must be included in order to compute TOF values in line with the experimental results.

This dataset derived results are published in:

Manuscript title: Entropic corrections for the evaluation of the catalytic activity in the Al(III) catalysed formation of cyclic carbonates from CO2 and epoxides

Journal: Catal. Sci. Technol.

DOI: 10.1039/c9cy01285k

Favourable_Martin DOI: 10.19061/iochem-bd-1-129

No other publication derived

Fe(III) Keggin structures DOI: 10.19061/iochem-bd-1-18

This dataset derived results are published in:

Manuscript title: Magneto-Structural Analysis of Iron(III) Keggin Polyoxometalates

Journal: J. Phys. Chem. A

DOI: 10.1021/acs.jpca.6b10763

Files_Kinetics_Polyoxotungstates DOI: 10.19061/iochem-bd-1-267

No other publication derived

For_uploading DOI: 10.19061/iochem-bd-1-236

No other publication derived

Group6_Calculations

No other publication derived

Hierarchical self-assembly of polyoxometalate-based hybrids driven by metal coordination and electrostatic interactions: from discrete supramolecular species to dense monodisperse nanoparticles. DOI: 10.19061/iochem-bd-1-5

This dataset derived results are published in:

Manuscript title: Hierarchical Self-Assembly of Polyoxometalate-Based Hybrids Driven by Metal Coordination and Electrostatic Interactions: From Discrete Supramolecular Species to Dense Monodisperse Nanoparticles

Journal: J. Am. Chem. Soc.

DOI: 10.1021/jacs.6b00972

Hosoya_Reaction DOI: 10.19061/iochem-bd-1-134

No other publication derived

Hydrogen_Evolution_Catalysis DOI: 10.19061/iochem-bd-1-99

This dataset derived results are published in:

Manuscript title: Tuning and mechanistic insights of metal chalcogenide molecular catalysts for the hydrogen-evolution reaction

Journal: Nat. Commun.

DOI: 10.1038/s41467-018-08208-4

Keggin & Dawson Decaborate Hybrids DOI: 10.19061/iochem-bd-1-217

No other publication derived

Ketocarbonates_from_alkyne-diol_with_Silver-based_Catalyst (DavePhos_and_Silver_Acetate) DOI: 10.19061/iochem-bd-1-214

This dataset derived results are published in:

Manuscript title: Cascade Transformation of Carbon Dioxide and Alkyne-1,n-diols into Densely Substituted Cyclic Carbonates

Journal: ACS Catal.

DOI: 10.1021/acscatal.1c05773

Lanthanide trimers DOI: 10.19061/iochem-bd-1-227

DFT calculations for homo- and heterometallic lanthanide trimers.

This dataset derived results are published in:

Manuscript title: Unparalleled selectivity and electronic structure of heterometallic [LnLn’Ln] molecules as 3-qubit quantum gates

Journal: Chem. Sci.

DOI: 10.1039/D2SC00436D

Master Thesis

No other publication derived

Mechanistic Insights into the Carbon Dioxide-Cyclohexene Oxide Copolymerization reaction DOI: 10.19061/iochem-bd-1-17

A detailed study on the mechanism for the alternating copolymerization of cyclohexene oxide (CHO) and CO2 mediated by a [Al{amino‐tri(phenolate)}]/NBu4I binary catalyst system has been carried out using density functional theory (DFT) based methods.

This dataset derived results are published in:

Manuscript title: Mechanistic Insights into the Carbon Dioxide-Cyclohexene Oxide Copolymerization reaction: Is one Metal Center enough?

Journal: ChemSusChem

DOI: 10.1002/cssc.20160152

Mechanistic Study on Limonene Oxide and Carbon Dioxide Copolymerisation

This dataset derived results are published in:

Manuscript title: AlIII-Catalysed Formation of Poly(limonene)carbonate: DFT Analysis of the Origin of Stereoregularity

Journal: Chem. Eur. J.

DOI: 10.1002/chem.201406334

Mechanistic Study on the Photochemical Formation of Hydrogen and Uranyl Peroxide DOI: 10.19061/iochem-bd-1-169

This dataset derived results are published in:

Manuscript title: Unveiling a Photoinduced Hydrogen Evolution Reaction Mechanism via the Concerted Formation of Uranyl Peroxide

Journal: Inorg. Chem.

DOI: 10.1021/acs.inorgchem.0c00757

Metadynamics DOI: 10.19061/iochem-bd-1-139

No other publication derived

Mo2O2S2-based_thiosemicarbazones_complexes DOI: 10.19061/iochem-bd-1-264

No other publication derived

Mo72Fe30_Calculations

No other publication derived

Mo72Fe30 Keplerate encapsulating a PMo12 Keggin anion DOI: 10.19061/iochem-bd-1-162

Cation-uptake has been long researched as an important topic in materials science. Herein we focus on a molecular crystal composed of a charge-neutral polyoxometalate (POM) capsule [MoVI72FeIII30O252(H2O)102(CH3CO2)15]3+ encapsulating a Keggin-type phosphododecamolybdate anion [α-PMoVI12O40]3−. Cation-coupled electron-transfer reaction occurs by treating the molecular crystal in an aqueous solution containing CsCl and ascorbic acid as a reducing reagent. Specifically, multiple Cs+ ions and electrons are captured in crown-ether-like pores {MoVI3FeIII3O6}, which exist on the surface of the POM capsule, and Mo atoms, respectively. The locations of Cs+ ions and electrons are revealed by single-crystal X-ray diffraction and density functional theory studies. Highly selective Cs+ ion uptake is observed from an aqueous solution containing various alkali metal ions. Cs+ ions can be released from the crown-ether-like pores by the addition of aqueous chlorine as an oxidizing reagent. These results show that the POM capsule functions as an unprecedented “redox-active inorganic crown ether”, clearly distinguished from the non-redox-active organic counterpart.

This dataset derived results are published in:

Manuscript title: A Redox-Active Inorganic Crown Ether Based on a Polyoxometalate Capsule

Journal: Chem. Sci.

DOI: 10.1039/D3SC01077E

Mo8O26_Calculations DOI: 10.19061/iochem-bd-1-170

No other publication derived

Mo(I)_hydrogen_generation

No other publication derived

Molecular basis for the recognition of higher fullerenes into ureidopyrimidinonecyclotriveratrylene self-assembled capsules DOI: 10.19061/iochem-bd-1-7

This dataset derived results are published in:

Manuscript title: Molecular Basis for the Recognition of Higher Fullerenes into Ureidopyrimidinone–Cyclotriveratrylene Self-Assembled Capsules

Journal: Chem. Eur. J.

DOI: 10.1002/chem.201601690

Molecular Motion and Conformational Interconversion of IrI·COD Included in Rebek’s Self-Folding Octaamide Cavitand DOI: 10.19061/iochem-bd-1-2

This dataset derived results are published in:

Manuscript title: Molecular Motion and Conformational Interconversion of IrI·COD Included in Rebek’s Self-Folding Octaamide Cavitand

Journal: J. Am. Chem. Soc.

DOI: 10.1021/jacs.5b12646

MTD_CO2_fixation DOI: 10.19061/iochem-bd-1-149

No other publication derived

Ni_catalyzed_aryl_borylation_RM DOI: 10.19061/iochem-bd-1-35

No other publication derived

Nucleation Mechanisms and Speciation of Metal Oxide Clusters DOI: 10.19061/iochem-bd-1-178

In the present collection there are 5 subfolders where the molybdenum oxoclusters have been computed using different DFT functionals.

This dataset derived results are published in:

Manuscript title: Nucleation Mechanisms and Speciation of Metal Oxide Clusters

Journal: Chem. Sci.

DOI: 10.1039/D0SC03530K

On the Performance of Group Additivity Methods for Predicting the Stability of Uranyl Complexes. DOI: 10.19061/iochem-bd-1-117

This dataset derived results are published in:

Manuscript title: On the Performance of Group Additivity Methods for Predicting the Stability of Uranyl Complexes

Journal: J. Comput. Chem.

Organic batteries

No other publication derived

out

No other publication derived

Oxidative Carbon-Carbon Bond Cleavage by Vanadium Catalyst DOI: 10.19061/iochem-bd-1-53

The aerobic oxidative CC bond cleavage of vicinal diols catalyzed by vanadium aminotriphenolates is described. Our results show that CC bond cleavag e can be performed in different solvents,under an air or oxygen atmosphere, with a large variety of glycols (cyclic or linear, with aromati c or aliphaticsubstituents) affording the corresponding carbonyl derivatives with high chemoselectivity.Reactions can be performed with as little as 10 ppm of catalyst reaching TON up to 81,000 and TOFs of up to4150 h1. A reaction mechanism, rationalized by de nsity functional theory calculations, is also proposed.

This dataset derived results are published in:

Manuscript title: Efficient Vanadium-Catalyzed Aerobic CC Bond OxidativeCleavage of Vicinal Diols

Journal: Adv. Synth. Catal.

DOI: https://doi.org/10.1002/adsc.201800050

Paper_Calculations

No other publication derived

Paper_Mechanism

No other publication derived

Paper_Mechanism DOI: 10.19061/iochem-bd-1-157

No other publication derived

Peroxyformate DOI: 10.19061/iochem-bd-1-198

Collection of computational results (wB97XD/6-311G(d,p), DLPNO/CCSD(T)/def2-TZVP) for the decomposition of tert-butyl peroxyformate in 29 solvents.

This dataset derived results are published in:

Manuscript title: Rationalizing the Mechanism of Peroxyformate Decomposition: Computational Insights to Understand Solvent Influence

Journal: Chem. Eur. J.

DOI: 10.1002/chem.202100755

Photochromism and Dual-Color Fluorescence in a Polyoxometalate–Benzospiropyran Molecular Switch DOI: 10.19061/iochem-bd-1-27

This dataset derived results are published in:

Manuscript title: Photochromism and Dual-Color Fluorescence in a Polyoxometalate–Benzospiropyran Molecular Switch

Journal: Angew. Chem. Int. Ed.

Photoinduced_Mechanism DOI: 10.19061/iochem-bd-1-144

No other publication derived

POMsDB DOI: 10.19061/iochem-bd-1-224

This is POMsDB, an open and freely accessible database of quantum-chemically optimized molecular structures and force field (FF) parameters of POMs to run molecular dynamic (MD) simulations in common MD programs.

FF parameters are generated with our automated code polytype¹. Polytype enables the assignment of unique atom type for each atom, whereas at same time classify oxygen atoms of POM as terminal, bonding, and central ones, strongly useful for visualization and trajectory analysis. FF parameters of this database consist of atomic point charges, Lennard-Jones (LJ) parameters, and equilibrium-bonded parameters. Three different type of DFT atomic charges and two sets of LJ parameters could be selected. In addition, two different definitions of bonding intramolecular parameters are allowed, the standard used in previous POMs’ MD studies² whereas POM behaves as a rigid molecule (Frozen-polytype) and new approach based on modified Seminario method³ (ModSem-polytype), whereas POM behaves as a flexible molecule leading intra-molecular coordinates of POM to move along the dynamics.

We invite you to use POMsDB and join the way to an increase of MD studies of POMs in solution, accelerating the understanding of assembly and crystal growth of metal-oxo clusters.

No other publication derived

POMSimulator_GroupV

No other publication derived

Predicting the Aqueous Speciation and Nucleation Mechanisms of Vanadium, Niobium and Tantalum Isopolyanions (IPAs) DOI: 10.19061/iochem-bd-1-244

No other publication derived

PrLn DOI: 10.19061/iochem-bd-1-64

No other publication derived

Raman spectra of species observed during the formation of [Mo 132] Keplerates DOI: 10.19061/iochem-bd-1-32

Infrared and Raman Spectra of MoxOy species

This dataset derived results are published in:

Manuscript title: Direct Observation of the Formation Pathway of [Mo 132] Keplerates

Journal: Inorg. Chem.

DOI: 10.1021/acs.inorgchem.5b02570

Regio- and Stereoisomeric Formation of Bicyclic Organic Carbonates: DFT Studies DOI: 10.19061/iochem-bd-1-141

Calculations for the reaction of syn-epoxy-alcohol and CO2, catalyzed by bromide

This dataset derived results are published in:

Manuscript title: Effect of an Al(III) Complex on the Regio- and Stereoisomeric Formation of Bicyclic Organic Carbonates

Journal: Organometallics

Regioselective Catalysis by the {Mo132} nanocapsule DOI: 10.19061/iochem-bd-1-54

This dataset derived results are published in:

Manuscript title: Regioselective Catalysis by the {Mo132} nanocapsule: A computational inspection.

Journal: Eur. J. Inorg. Chem.

DOI: 10.1002/ejic.201800155

Results_GroupV

No other publication derived

Strategic capture of the {Nb7} polyoxometalate DOI: 10.19061/iochem-bd-1-125

Find a collection of 27 DFT optimized geometries.
1) A set of 9 isomers of the {Nb14} disordered with -yl oxo and/or peroxo groups.
2) A set of 14 isomers of the {Nb23}2 disordered with {Nb} and/or {U} atoms.
3) The 4 structures left correspond to the isodesmic pair molecules.

This dataset derived results are published in:

Manuscript title: Strategic capture of the {Nb7} polyoxometalate

Journal: Chem. Eur. J.

DOI: 10.1002/chem.201902770

Theoretical_Circular_Dichroism DOI: 10.19061/iochem-bd-1-221

This dataset derived results are published in:

Manuscript title: Ni-Catalyzed Decarboxylative Silylation of Alkynyl Carbonates: Access to Chiral Allenes via Enantiospecific Conversions

Journal: Org. Lett.

DOI: 10.1021/acs.orglett.1c04086

Thermodynamic Stability of Heterodimetallic [LnLn’] Complexes DOI: 10.19061/iochem-bd-1-22

The solid state and solution configuration of the heterodimetallic complexes, (Hpy)[CeEr(HL)3(NO3)(py)(H2O)] (1), (Hpy)[PrSm(HL)3(NO3)(py)(H2O)] (2) and (Hpy)2[LaYb(HL)3(NO3)(H2O)](NO3) (3), where H3L is 6-(3-oxo-3-(2-hydroxyphenyl)propionyl)pyridine-2-carboxylic acid, are analysed experimentally and through DFT calculations. The theoretical study is also extended to the [LaCe], [LaLu] and [CeGd] analogues. The results are consistent with a remarkable selectivity of the metal distribution within the molecule while in the solid state, enhanced by the size difference of both metals. This selectivity is significantly reduced in solution.

This dataset derived results are published in:

Manuscript title: Thermodynamic Stability of Heterodimetallic [LnLn’] Complexes: Synthesis and DFT Studies

DOI: 10.1002/chem.201700095

Unimolecular indole decomposition DOI: 10.19061/iochem-bd-1-223

Set of high-level calculations CCSD(T)/aug-cc-pVTZ//M06-2X/MG3S for the unimolecular decomposition of indole and its deprotonated radical (indole-a), from the network generated automatically from AutoMeKin.
Two full reaction networks for indole and indole-a decomposition processes are included in the collection as HTML interactive dashboards, allowing a complete visualization of the network and of all the geometries, energies, reaction profiles and vibrational modes of the involved species. The dashboards have been generated by the amk-tools library, available at GitHub.

This dataset derived results are published in:

Manuscript title: New Tools for Taming Complex Reaction Networks: The Unimolecular Decomposition of Indole Revisited

DOI: 10.1021/acsphyschemau.1c00051

Unlocking Phase Diagrams for Molybdenum and Tungsten Nanoclusters and Prediction of their Formation Constants DOI: 10.19061/iochem-bd-1-201

This dataset derived results are published in:

Manuscript title: Unlocking Phase Diagrams for Molybdenum and Tungsten Nanoclusters and Prediction of their Formation Constants

Journal: J. Phys. Chem. A

DOI: 10.1021/acs.jpca.1c03292

Yorimitsu_reaction DOI: 10.19061/iochem-bd-1-126

No other publication derived