55 Works
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'
blog
Henry Rzepa
Portal project
Amide
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.
Ï or Ï 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
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.
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.
Computational data for Epimeric Face-Selective Oxidations and Diastereodivergent Transannular Oxonium Ion Formation-Fragmentations: Computational Modelling and Total Syntheses of 12-Epoxyobtusallene IV, 12-Epoxyobtusallene II, Obtusallene X, Marilzabicycloallene C and Marilzabicycloallene D
Henry Rzepa
Gaussian 09 Rev D.01 and E.01 calculations.
Open Data Circus 2016
Charles ROMAIN
Demonstration of the Imperial College HPC Service Data Repository at the Open Data Circus 2016
embargoed 2
Matthew Harvey
embargo test
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.
Test Crystallographic Data
Sarah Stewart
Complex organic molecular structures
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.
Jordi
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.
Sally Brooker
Charles ROMAIN
Portal project
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!
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.
Ï or Ï 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
Triplet polymers_full side chains
Rolf Andernach
Portal project
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.
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