443 Works

Exploiting non-covalent interactions for room temperature heteroselectve rac-lactide polymerisation using aluminium catalysts

Charles ROMAIN
Data regarding manuscript submitted for publication in ACS Catalysis

11B NMR chemical shifts computed at the wB97XD/aug-pcSseg-1/SCRF=solvent method.

Henry Rzepa
Gaussian16 calculations of NMR shieldings at the aug-pcSseg-1 basis set level.

MALDI-ToF data of PLA as per Figure S30.

Charles ROMAIN
MALDI-Tof data of PLA. Data analysed using mMass (http://www.mmass.org/)

Refereeing data for article PNAS MS# 2017-09586P entitled \"A New Structure for Cyclooctatetraene\"

Henry Rzepa
Refereeing data for an article entitled "A New Structure for Cyclooctatetraene" by L. Li, M. Lei, Y. Xie, H. F. Schaefer III, B. Chen and Roald Hoffmann. As submitted to the Proceedings of the National academy of Sciences and now retitled "Stabilizing a different cyclooctatetraene stereoisomer".

Palladium-Catalysed Carbon-Fluorine and Carbon-Hydrogen Bond Alumination of Fluoroarenes and Heteroarenes

Tom Hooper
Through serendipitous discovery, a palladium bis(phosphine) complex was identified as a catalyst for the selective transformation of sp2CâF and sp2CâH bonds of fluoroarenes and heteroarenes to sp2CâAl bonds (19 examples, 1 mol% Pd loading). The carbonâfluorine bond functionalization reaction is highly selec-tive for the formation of organoaluminum products in preference to hydrodefluorination products (selectivity = 4.4:1 to 27:1). Evidence is presented for a two step mechanism in which hydrodefluorination is followed by sp2CâH alumination.


Henry Rzepa
Portal project

Epoxidation of alkenes by peracids: A refined view of textbook mechanisms based on a quantum mechanically derived curly-arrow depiction

Henry Rzepa
Using the intrinsic bond orbital (IBO) analysis based on accurate quantum mechanical calculations of the reaction path for the epoxidation of propene using peroxyacetic acid, we find that the four commonly used curly arrows for representing this reaction mechanism are insufficient and that seven curly arrows are required as a result of changes to σ and π bonding interactions, which are usually neglected in all textbook curly arrow representations. The IBO method provides a convenient...

Peracetic acid expoxidation of cis-dicyanoethene

Henry Rzepa
The mechanism and Instrinsic Bond Orbital analysis of the epoxidation of alkenes.

Mannose derivatives. Relative stabilities

Henry Rzepa
Gaussian calculations

A FAIR to remember - The benefits of findable, accessible, interoperable and re-useable data

Henry Rzepa
Data accompanying Opinion in Chemistry World, 26th April, 2018. https://rsc.li/2HG7lTk

A solid-supported arylboronic acid catalyst for direct amidation

Henry Rzepa
11B shifts were calculated for a wB97XD/aug-cc-pvdz scrf=(cpcm,solvent=water) model according to recent procedures18 Full data for calculations carried out to estimate the 11B NMR shifts for the solid phase dehydrated catalyst system can be found at DOI: 10.14469/hpc/5030. The structural results and 11B NMR shifts are shown for a single water complex of: a) phenylboronic acid derived boroxine which indicates only a weak dispersion complex with a long B-O bond of 2.77Å, as demonstrated by...

Rationalization and Application of the Stereopreference of Cyclic Downstream Aminocatalytic Intermediates

Henry Rzepa
Computed relative free energies of cyclic chiral lactols

Compound S5

Anna Barnard
NMR Spectra for Compound S5

Compound S10

Anna Barnard
NMR Spectra of Compound S10

Compound 5

Anna Barnard
NMR Spectra for 5

Compound S18

Anna Barnard
NMR Spectra for S18

Compound S24

Anna Barnard
NMR Spectra for S24

Compound S27

Anna Barnard
NMR Spectra for S27

Compound S28

Anna Barnard
NMR Spectra for S28

Compound SC2

Anna Barnard
NMR Spectra for SC2

A Relay Strategy Actuates Pre-Existing Trisubstituted Olefins in Monoterpenoids for Cross Metathesis with Trisubstituted Alkenes

Karim Bahou
Abstract: A retrosynthetic disconnection-reconnection analysis of epoxypolyenes – substrates that can undergo cyclization to podocarpane-type tricycles – reveals relay-actuated Δ6,7-functionalized monoterpenoid alcohols for ruthenium benzylidene catalyzed olefin cross metathesis with homoprenyl benzenes. Successful implementation of this approach provided several epoxypolyenes as expected (E:Z, ca. 2-3:1). The method is further generalized for the cross metathesis of pre-existing trisubstituted olefins in other relay-actuated Δ6,7-functionalized monoterpenoid alcohols with various other trisubstituted alkenes to form new trisubstituted olefins. Epoxypolyene...

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

Examples of PhD Theses associated with datasets, publications and other metadata.

Henry Rzepa
PhD Theses with a registered PID (as a DOI) and associated metadata according to DataCite Schema 4.3


Henry Rzepa
Portal project

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.

Registration Year

  • 2020
  • 2019
  • 2018
  • 2017
  • 2016
  • 2015

Resource Types

  • Collection


  • Imperial College London