94 Works

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.

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.

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.

Metadata Recommendations for DataCite Registration.

Henry Rzepa
Draft recommendations for chemistry

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

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

Concerted Nucleophilic Aromatic Substitution Mediated by the PhenoFluor Reagent.

Henry Rzepa
Gaussian 16 calculations

Peracetic acid expoxidation of trans-dicyanoethene

Henry Rzepa
The mechanism and Instrinsic Bond Orbital analysis of the epoxidation of alkenes.

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)

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

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

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.

Calculated kinetic isotope effects for acid Catalyzed Furanochromane Formation

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

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-(phenyl)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.

Never mind main group \"hypervalency\", what about transition metal \"hypervalency\"?

Henry Rzepa
Blog about the complex (t-butylP)6Ni.

B3LYP+D3BJ/6-311+G(d,p)/SCRF=chloroform, VCD, NMR

Henry Rzepa
Portal project

Azide-alkene cycloaddition. Crystallographic data

Henry Rzepa
Crystallographic data in CIF format + original image data collected from difractometer.

Organocatalytic cyclopropanation of an enal: (computational) assignment of absolute configurations.

Henry Rzepa
Gaussian 16 calculations

1H{1H} NMR data of PLA as per Figure S25-S29.

Charles ROMAIN
1H homodecoupled 1H NMR spectra of selected PLA as per Table 1 and Figure S25-S29.

Crystal structure data for compound 21.

Henry Rzepa
Crystal data for 21: C12H12B2O5, M = 257.84, orthorhombic, space group P bca, a = 12.4294(6), b = 12.3804(6)), c = 15.3932(7) à , U = 2368.7(2) à 33, F(000) = 1072.0, Z = 8, Dc = 1.446 mg m-3, μ = 0.108 mm-1 (Mo-Kα, λ = 0.71073 à ), T = 120(1)K. 46156 reflections were collected on a Bruker D8Venture diffractometer (Ï-scan, 1°/frame) yielding 3142 unique data (Rmerg = 0.0562). The structure was solved...

1H{1H} NMR spectra of PLA as per Figure S16-S22

Charles ROMAIN
1H{1H} NMR spectra of PLA for determination of polymer tacticity

Organocatalytic Cyclopropanation of an enal: (computational) mechanistic understanding

Henry Rzepa
Gaussian 16 calculations

Registration Year

  • 2018
    94

Resource Types

  • Collection
    94

Affiliations

  • Imperial College London
    94