94 Works

Organocatalytic Cyclopropanation of an enal: (computational) mechanistic understanding

Henry Rzepa
Gaussian 16 calculations

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

Henry Rzepa
Gaussian 16 calculations

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

Henry Rzepa
Portal project

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

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

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

Supporting Information (Tunable Binding of Dinitrogen to a Series of Heterobimetallic Hydride Complexes)

Samantha Lau
Tunable Binding of Dinitrogen to a Series of Heterobimetallic Hydride Complexes

Azide-Alkene: DFT

Silvia Diez-Gonzalez
DFT

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.

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.

Luis

Henry Rzepa
Portal project

Curly_arrows

Henry Rzepa
Portal project

Peracetic acid expoxidation of propene

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

Peracetic acid expoxidation of cyanoethene

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

Peracetic acid expoxidation of nitroethene

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

Peracetic acid expoxidation of hydroxyethene

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

Azide-alkene cycloaddition. Crystallographic data

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

Process Digraph Code and Data 22 July 2018

David Leng
Code and data to solve the problem posed in: Root cause diagnosis of plant-wide oscillations using the concept of adjacency matrix. Jiang, Patwardahn & Shah, 2009. Journal of Process Control 19 2009, 1347â1354

Table 9. Azide-alkene cycloaddition via Transition State 1

Henry Rzepa
Gaussian 16 Calculations, revision A.03

Room temperature catalytic carbon–hydrogen bond alumination of unactivated arenes: mechanism and selectivity

Tom Hooper
Datasets for compounds characterised in: Room temperature catalytic carbonâhydrogen bond alumination of unactivated arenes: mechanism and selectivity, Thomas N. Hooper, Marti Garçon, Andrew J. P. White and Mark R. Crimmin, Chem. Sci., 2018, DOI: 10.1039/c8sc02072h

Exploiting non-covalent interactions for room temperature heteroselectve rac-lactide polymerisation using aluminium catalysts

Charles ROMAIN
Data regarding manuscript submitted for publication in ACS Catalysis

11B NMR chemical shifts computed at the wB97XD/aug-pcSseg-1/SCRF=solvent method.

Henry Rzepa
Gaussian16 calculations of NMR shieldings at the aug-pcSseg-1 basis set level.

MALDI-ToF data of PLA as per Figure S30.

Charles ROMAIN
MALDI-Tof data of PLA. Data analysed using mMass (http://www.mmass.org/)

FAIR data for (E)-6-((((E)-4-(4-methoxyphenyl)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.

Registration Year

  • 2018
    94

Resource Types

  • Collection
    94

Affiliations

  • Imperial College London
    94