94 Works

FAIR data for (E)-6-((((E)-4-(4-methylphenyl)but-3-en-1-yl)oxy)methylene)cyclohexa-2,4-dien-1-one

Henry Rzepa
Gaussian 16 calculations

Hypervalent helium

Henry Rzepa
Hypervalent helium

BF3.OEt2 as 11B Reference

Henry Rzepa
Gaussian calculations of 11B Shieldings as reference.

DFT data as per Figure S42 (propagation step)

Charles ROMAIN
DFT data corresponding to the propagation step as per Figure S42.

Beyond the PDF file: Publishing FAIR DATA in chemistry

Charles ROMAIN
Poster presentation describing publication of FAIR data in chemistry using the Imperial College HPC service data repository and the Mpublish project

Reactions of Fluoroalkanes with Mg–Mg Bonds: Scope, sp3C–F / sp2C–F Coupling and Mechanism

Greg Coates
Reactions of Fluoroalkanes with MgâMg Bonds: Scope, sp3CâF / sp2CâF Coupling and Mechanism

Metadata Recommendations for DataCite Registration.

Henry Rzepa
Draft recommendations for chemistry

Elevated Reaction Order of 1,3,5-tri-tert-butylbenzene Bromination as Evidence of a Clustered Polybromide Transition State: a Combined Kinetic and Computational Study

Henry Rzepa
Kinetics and mechanism of concurrent bromo-de-protonation and bromo-de-tert-butylation of 1,3,5-tri-tert-butylbenzene at different bromine concentrations were studied experimentally and theoretically. Both reactions have high order in bromine (experimental kinetic orders ~5 and ~7, respectively). According to quantum chemical calculations, such high reaction orders are caused by participation of clustered polybromide anions Br2n-1â in transition states. Bromo-de-tert-butylation has higher order due to its bigger reaction center demanding clusters of extended size.

Peracetic acid epoxidation of trans-dicyanopropene.

Henry Rzepa
Gaussian 16 Calculations

Peracetic acid epoxidation of cis-dicyanopropene.

Henry Rzepa
Gaussian 16 calculations

Ethanimidoperoxoic acid epoxidation of propene

Henry Rzepa
Gaussian 16 calculation

FAIR data for (E)-6-((((E)-4-(4-chlorophenyl)but-3-en-1-yl)oxy)methylene)cyclohexa-2,4-dien-1-one

Henry Rzepa
Calculated energies and properties of reactions involving Bronsted acid promoted Oxonium Prins Reactions.

FAIR data for (E)-6-((((E)-4-(4-cyanophenyl)but-3-en-1-yl)oxy)methylene)cyclohexa-2,4-dien-1-one

Henry Rzepa
Calculated energies and properties of reactions involving Bronsted acid promoted Oxonium Prins Reactions.

Peracetic acid epoxidation of aminoethene

Henry Rzepa
Gaussian 16 calculations

3Br2 + 2,4,6-tributylbenzene

Henry Rzepa
Gaussian 16 calculations

Cycloaddition Reactions of Azides and Electron-Deficient Alkenes in Deep Eutectic Solvents: Pyrazolines, Aziridines and Other Surprises

Silvia Diez-Gonzalez
Data for the article: 10.1002/adsc.201901614

Epoxidation of ethene: a new substituent twist.

Henry Rzepa
Five years back, I speculated about the mechanism of the epoxidation of ethene by a peracid, concluding that kinetic isotope effects provided interesting evidence that this mechanism is highly asynchronous and involves a so-called  "hidden intermediate".  Here  I revisit this reaction in which a small change is applied to the atoms involved.

Calculated kinetic isotope effects for acid Catalyzed Furanochromane Formation

Henry Rzepa
13C Calculated isotope efffects for TS, TS1 and TS2.

Thermal Azide-Alkene Cycloaddition Reactions: Straightforward Multi-gram Access to 1,2,3-Triazolines in Deep Eutectic Solvents

Silvia Diez-Gonzalez
Data related to the group's work on azide-alkene cycloaddition reactions in Deep Eutectic Solvents

Azide-Alkene: NMR Data

Silvia Diez-Gonzalez
NMR Data

An Accessible Method for DFT Calculation of 11B NMR Shifts of Organoboron Compounds

Henry Rzepa
FAIR (Findable, Interoperable, accessible and re-usable) Data collection serving as the supporting information for the submitted article.

DFT data as per Table S5 (M06-2X)

Charles ROMAIN
DFT data as per Table S5 (M06-2X)

The \"White City Trio\": Computed mechanistic pathways for the formation of an amide from an acid and an amine in non-polar solution (updated).

Henry Rzepa
Computed mechanistic pathways using Gaussian 16.

Presentation at \"Harnessing FAIR Data\"

Charles ROMAIN
Researcher lightening talk and poster presented at "Harnessing FAIR data" event organised by SES Open, QMUL and UCL at London (03/09/2018)

Concerted Nucleophilic Aromatic Substitution Mediated by the PhenoFluor Reagent.

Henry Rzepa
Gaussian 16 calculations

Registration Year

  • 2018
    94

Resource Types

  • Collection
    94

Affiliations

  • Imperial College London
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