95 Works

Peracetic acid expoxidation of hydroxyethene

Henry Rzepa
Results published via Imperial College London
The mechanism and Instrinsic Bond Orbital analysis of the epoxidation of alkenes.
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/3632 Cite

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

Charles ROMAIN
Results published via Imperial College London
1H{1H} NMR spectra of PLA for determination of polymer tacticity
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/4040 Cite

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

Samantha Lau
Results published via Imperial College London
Tunable Binding of Dinitrogen to a Series of Heterobimetallic Hydride Complexes
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/4044 Cite

Process Digraph Code and Data 22 July 2018

David Leng
Results published via Imperial College London
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
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/4507 Cite

Crystal structure data for compound 21.

Henry Rzepa
Results published via Imperial College London
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...
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/4012 Cite

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

Henry Rzepa
Results published via Imperial College London
Calculated energies and properties of reactions involving Bronsted acid promoted Oxonium Prins Reactions.
14 citations
No usage information was reported.
https://doi.org/10.14469/hpc/4099 Cite

Azide-Alkene: DFT

Silvia Diez-Gonzalez
Results published via Imperial College London
DFT
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/4065 Cite

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

Charles ROMAIN
Results published via Imperial College London
1H homodecoupled 1H NMR spectra of selected PLA as per Table 1 and Figure S25-S29.
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/3844 Cite

Azide-alkene cycloaddition. Crystallographic data

Henry Rzepa
Results published via Imperial College London
Crystallographic data in CIF format + original image data collected from difractometer.
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/4356 Cite

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

Henry Rzepa
Results published via Imperial College London
Blog about the complex (t-butylP)6Ni.
1 citation
No usage information was reported.
https://doi.org/10.14469/hpc/3925 Cite

Organocatalytic Cyclopropanation of an enal: (computational) mechanistic understanding

Henry Rzepa
Results published via Imperial College London
Gaussian 16 calculations
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/4642 Cite

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

Henry Rzepa
Results published via Imperial College London
Gaussian 16 calculations
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/4678 Cite

Curly_arrows

Henry Rzepa
Results published via Imperial College London
Portal project
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/3599 Cite

Triplet polymers

Rolf Andernach
Results published via Imperial College London
Portal project
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/1232 Cite

NMR data for compound 1-4 + salan complex

Charles ROMAIN
Results published via Imperial College London
NMR data for compound 1-4 + salan complex
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/3842 Cite

FAIR data for Acid Catalyzed Furanochromane Formation – Stepwise via an Oxonium Prins Reaction or Concerted via a Hetero Diels Alder Reaction? HCl catalyzed trans stereochemistry

Henry Rzepa
Results published via Imperial College London
Gaussian 16 calculations
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/3985 Cite

11B NMR chemical shifts computed at the B3LYP+GD3BJ/aug-cc-pvDZ/SCRF=solvent method.

Henry Rzepa
Results published via Imperial College London
GIAO Gaussian 16 calculations of 11B chemical shifts and measured NMR Spectra. Version 11 of the Mestrenova software is required to process these latter files, available from http://mestrelab.com/software/mnova/download/ Download the .mnpub signature file and load it into MestreNova to view the spectra. To view datasets obtained here, Mestrenova need not be licensed.
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/3703 Cite

FAIR Data: Reversibility and reactivity in an acid catalyzed cyclocondensation to give furanochromanes ,“ a reaction at the oxonium-Prins€ vs. ortho-quinone methide cycloaddition™ mechanistic nexus

Henry Rzepa
Results published via Imperial College London
Herein we report a combined experimental and computational investigation of the acid catalysed cyclocondensation reaction between styrenyl homoallylic alchohols and salicycaldehdyes to form furanochromanes. We disclose a previously unreported isomerisation of the âunnaturalâ trans-fused products to the diastereomeric ânaturalâ cis-fused congeners. Notwithstanding the appeal of assuming this corresponds to endo to exo isomerisation of Diels-Alder (D-A) adducts via concerted retro-cycloaddition/cycloaddition reactions of an in situ generated ortho-quinone methide with the styrenyl alkene, our combined Hammett/DFT...
2 citations
No usage information was reported.
https://doi.org/10.14469/hpc/3943 Cite

Highly active aluminium catalysts for room temperature ring-opening polymerisation of rac-lactide.

Charles ROMAIN
Results published via Imperial College London
Data regarding a publication in Dalton Transaction (doi: 10.1039/c8dt01526k)
1 citation
No usage information was reported.
https://doi.org/10.14469/hpc/4037 Cite

NMR data for complex 1-3

Charles ROMAIN
Results published via Imperial College London
NMR data for complex 1-3, including DOSY NMR spectra
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/4038 Cite

MALDI-ToF Data of PLA as per Figure S23

Charles ROMAIN
Results published via Imperial College London
Raw data and mmass file
1 citation
No usage information was reported.
https://doi.org/10.14469/hpc/4039 Cite

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

Henry Rzepa
Results published via Imperial College London
Calculated energies and properties of reactions involving Bronsted acid promoted Oxonium Prins Reactions.
12 citations
No usage information was reported.
https://doi.org/10.14469/hpc/4101 Cite

MRS raw data

Maria Yanez Lopez
Results published via Imperial College London
Agilent 9.4T LASER MRS fileset, as a .zip archive
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/4125 Cite

The use of 11B NMR for identifying reaction intermediates.

Henry Rzepa
Results published via Imperial College London
11B GIAO calculations using Gausssian16.
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/3900 Cite

carbery

Henry Rzepa
Results published via Imperial College London
Portal project
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/3937 Cite

Registration Year

  • 2018
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  • Imperial College London
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