55 Works
These are datasets which have been superseded in some sense, or even created in error.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These are datasets which have been superseded in some sense, or even created in error.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!
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.
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.
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
Sally Brooker
Charles ROMAIN
Portal project
embargoed 2
Matthew Harvey
embargo test
Test Crystallographic Data
Sarah Stewart
Complex organic molecular structures
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.
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.
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.
Jordi
Henry Rzepa
Portal project
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 CarbonâFluorine Bonds to a Mg(I)âMg(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.