192,638 Works

blog

Henry Rzepa
Portal project

Data Repository Project

Henry Rzepa
A FAIR Data project involving the design and deployment of a data repository containing enhanced features.

braddock

Henry Rzepa
Portal project

Intramolecular Palladium(II)/(IV) Catalysed C(sp3)–H Arylation of Tertiary Aldehydes using a Transient Directing Group

Sahra St John-Campbell
Palladium catalysed β-C(sp3)–H activation of tertiary aldehydes using a transient imine directing group enables intramolecular arylation to form substituted indane-aldehydes. A simple amine bearing a methyl ether (2-methoxyethan-1-amine) was the optimal TDG to promote C–H activation and reaction with a proximal C–Br bond. Various substituted derivatives are prepared and the aldehyde functionality is exploited to derivatise the products. Preliminary mechanistic studies identify a reversible C–H activation, product inhibition and suggest that oxidative addition is the...

Test Data Collection

Thomas Cridford
Test description for data collection. Version 1.

MN02 mechanism

Masih Nilforoushan
Portal project

Hypervalent or not? A fluxional triselenide.

Henry Rzepa
Calculations related to fluxionality in a triselenide.

Bromoallenes.

Henry Rzepa
Gaussian calculations

Bethan Coulson PhD Thesis 2017

Bethan Coulson
Sigmatropic rearrangement – metathesis based approaches to cyclopentadienes

Relay Cross Metathesis for the Ascent of the Terpenoids

Karim Bahou
We report the design and implementation of a relay cross metathesis (ReXM) reaction for the ascent of the terpenoids in an iterative protocol using naturally occurring terpenoid building blocks. The method is used for the synthesis of a diterpene-benzoate macrolide of biogenetic relevance to the bromophycolide family of natural products.

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...

Luis

Henry Rzepa
Portal project

Design, Synthesis and Conformational Analysis of Oligobenzanilides as Multi-Facial alpha-helix Mimetics

Anna Barnard
Supporting NMR, computational and crystallographic data for the above publication

Hydroarylation of alkenes by protonation/Friedel-Crafts alkylation – HFIP-mediated access to per-aryl quaternary stereocentres

Christian Nielsen
FAIR data for "Hydroarylation of alkenes by protonation/Friedel-Crafts alkylation – HFIP-mediated access to per-aryl quaternary stereocentres"

Compound SC9

Anna Barnard
NMR Spectra for SC9

Compound SC10

Anna Barnard
NMR Spectra for SC10

Compound SC8

Anna Barnard
NMR Spectra for SC8

Compound SC7

Anna Barnard
NMR Spectra for SC7

Compound SC6

Anna Barnard
NMR Spectra for SC6

Compound SC5

Anna Barnard
NMR Spectra for SC5

Compound SC4

Anna Barnard
NMR Spectra for SC4

Compound SC3

Anna Barnard
NMR Spectra for SC3

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