55 Works

Jordi

Henry Rzepa
Portal project

Triplet polymers_full side chains

Rolf Andernach
Portal project

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

These are datasets which have been superseded in some sense, or even created in error. They are here assigned the collection name NULL. Caveat emptor!

Henry Rzepa
These are datasets which have been superseded in some sense, or even created in error. They are here assigned the collection name NULL. Caveat emptor!

embargoed 2

Matthew Harvey
embargo test

Test Crystallographic Data

Sarah Stewart
Complex organic molecular structures

Figure 4 and Figure S7: activation and initiation for e-CL ROP

Charles ROMAIN
Potential energy surface for activation and initiation in ε-CL ROP, CHO/CO2 ROCOP or CHO ROP.

Anomeric interactions at atom centres

Henry Rzepa
An NBO analysis of the system MeO-X-OMe, where X is in two series, XH2 = B,C,N,O,Al,Si,P,S and X = B,C,N,O,Al,Si,P,S at the wB97Xd/Def2-TZVPP level.

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

Henry Rzepa
Gaussian calculations for free energies, VCD spectra, optical rotations and ECD spectra.

Sally Brooker

Charles ROMAIN
Portal project

σ or π nucleophilic reactivity of imines? A mechanistic twist emerges.

Henry Rzepa
See Henry Rzepa's blog at http://www.ch.imperial.ac.uk/rzepa/blog/?p=16902

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.

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

Open Data Circus 2016

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

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.

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.

braddock

Henry Rzepa
Portal project

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.

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.

blog

Henry Rzepa
Portal project

Sulfoximine [3,3]-sigmatropic rearrangement at 298 K

Bethan Coulson
Portal project

Registration Year

  • 2016
    55

Resource Types

  • Collection
    55

Affiliations

  • Imperial College London
    55