55 Works

Scheschkewitz

Henry Rzepa
Portal project

Di-zinc Lactide Polymerization Catalysts

Charles ROMAIN
Di- and mono-zinc catalysts, coordinated by bis(imino)diphenylamido ligands, show remarkable activities and allow determination of the factors controlling performance

Kinetic Resolution of 2-Substituted Indolines via N-Sulfonylation using an Atropisomeric 4-DMAP-N-oxide Organocatalyst.

Henry Rzepa
NMR Data collection and ECD and VCD calculations of multiple conformations of the Atropisomeric 4-DMAP-N-oxide Organocatalyst.

NMR Data for Kinetic Resolution of 2-Substituted Indolines via N-Sulfonylation using an Atropisomeric 4-DMAP-N-oxide Organocatalyst.

Henry Rzepa
NMR Spectra. Version 11 of the Mestrenova software is required to process these 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.

Tuning Azoheteroarene Photoswitch Performance through Heteroaryl Design.

Henry Rzepa
Photoswitchable compounds, which can be reversibly switched between two isomers by light, continue to attract significant attention for a wide array of applications. Azoheteroarenes represent a relatively new but understudied type of photoswitch, where one of the azobenzene aryl rings from the conventional azobenzene class has been replaced with a five-membered heteroaromatic ring. Initial studies have suggested the azoheteroarenes - the arylazopyrazoles in particular â to have excellent properties and potential (near quantitative switching and...

Addition of Carbon–Fluorine Bonds to a Mg(I)–Mg(I) bond: An Equivalent of Grignard Formation in Solution

Clare Bakewell
Addition of the carbonâfluorine bond of a series of perfluorinated and polyfluorinated arenes across the MgâMg bond of a simple coordination complex proceeds rapidly in solution. The reaction results in the formation of a new carbonâmagnesium bond and a new fluorineâmagnesium bond and is analogous to Grignard formation in homogeneous solution. Instructions: NMR data for selected compounds X-Y. Version 11 of the Mestrenova software is required to process these files, available from http://mestrelab.com/software/mnova/download/ Download the...

More rejects

Clare Bakewell
Addition of the carbonâfluorine bond of a series of perfluorinated and polyfluorinated arenes across the MgâMg bond of a simple coordination complex proceeds rapidly in solution. The reaction results in the formation of a new carbonâmagnesium bond and a new fluorineâmagnesium bond and is analogous to Grignard formation in homogeneous solution.

Mechanism and kinetic isotope effects for protiodecarboxylation of indoles.

Henry Rzepa
Mechanism and kinetic isotope effects for protiodecarboxylation of indoles.

MY EMBARGOED COLLECTION

Matthew Harvey
This collection is private

Mechanism and kinetic isotope effects for the ionisation of indolinones.

Henry Rzepa
Heteraromatic Hydrogen Exchange Reactions. The Ionisation of 1,3-Dimethylindolin-2 one. B. C. Challis and H. S. Rzepa, J. Chem. Soc., Perkin Trans 2. , 1975, 1822-1826. doi: 10.1039/P29750001822

ABC test

Wouter Mooij
A

spivey

Henry Rzepa
Portal project

Chemo-Selective Polymerizations Using Mixtures of Epoxide, Lactone, Anhydride and CO2

Charles ROMAIN
The control and selectivity exerted during ring-opening and ring-opening copolymerizations polymerizations, particularly using mixtures of monomers, is an important topic as it allows multi-block copolyesters/carbonates to be easily prepared in one-pot. Experimental and theoretical studies, using in situ infra-red spectroscopy and DFT, are presented for polymerizations conducted using mixtures of three different monomers selected in different combinations from cyclohexene oxide, phthalic anhydride, carbon dioxide and ï¥-caprolactone.

Open Data Circus 2016

Charles ROMAIN
Demonstration of the Imperial College HPC Service Data Repository at the Open Data Circus 2016

A mechanistic insight into the boron-catalysed direct amidation reaction

Henry Rzepa
FAIR data archive. Contains 1. Computationally derived mechanistic pathways for carboxylic acid amidation at the B3LYP/Def2-TZVPP/SCRF=CPCM=Dichloromethane level, using a GD3 empirical dispersion correction and versions D.01 or E.01 of the Gaussian 09 quantum program code. 2. NMR data in the form of MestreNova files available using Mpublish as a licensing agent. 3. Crystal structures. For help with viewing individual files, please see the separate collections.

A mechanistic insight into the boron-catalysed direct amidation reaction. Computational data for two amine cycle.

Henry Rzepa
Computational data for catalytic cycles for amidation of a carboxylic acid using boron catalysts obtained using the Gaussian09, rev D.01 and E.01. The two amine cycle.

σ or π nucleophilic reactivity of imines

Henry Rzepa
A series of blog posts exploring the mechanism and reactivity of imines, here the response to substituents.

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

Henry Rzepa
Calculated 11B NMR chemical shifts and measured values. 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.

Table 1 : Polymerizations Using Lactone, Epoxide, and CO2

Charles ROMAIN
Various data (NMR, SEC...) for Table 1 : Polycaprolactone and polycarbonate obtained from eCL/CHO mixture using a di-zinc catalyst. For NMR data, version 11 of the Mestrenova software is required to process these files, available free of charges 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 to be licensed.

Figure 9, Figure S18, Figure S19: ROCOP of PA/CHO + IRC

Charles ROMAIN
Potential energy surface for ROCOP of CHO/PA that includes two hidden intermediates between 8PAâ-TS and 11PA'

Amide

Henry Rzepa
Portal project

braddock

Henry Rzepa
Portal project

blog

Henry Rzepa
Portal project

Demonstration of Professional Preview of FAIR (Findable, accessable, inter-operable and re-usable) NMR Data files using MestreNova and Mpublish.

Henry Rzepa
Demonstration of Professional Preview (ProView) of NMR Data files using MestreNova using a digitally signed file (.mnpub) for use with MestreNova 11, containing a temporary license file which unlocks the full functionality of the MestreNova 11+ program for the dataset specified only.

Registration Year

  • 2016
    55

Resource Types

  • Collection
    55

Affiliations

  • Imperial College London
    55