A FAIR Data project involving the design and deployment of a data repository containing enhanced features.
Intramolecular Palladium(II)/(IV) Catalysed C(sp3)–H Arylation of Tertiary Aldehydes using a Transient Directing GroupSahra 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 description for data collection. Version 1.
Gaussian 16 calculations
Calculations related to fluxionality in a triselenide.
Sigmatropic rearrangement – metathesis based approaches to cyclopentadienes
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 depictionHenry 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...
Design, Synthesis and Conformational Analysis of Oligobenzanilides as Multi-Facial alpha-helix MimeticsAnna Barnard
Supporting NMR, computational and crystallographic data for the above publication
11B GIAO calculations using Gausssian16.
Hydroarylation of alkenes by protonation/Friedel-Crafts alkylation – HFIP-mediated access to per-aryl quaternary stereocentresChristian Nielsen
FAIR data for "Hydroarylation of alkenes by protonation/Friedel-Crafts alkylation – HFIP-mediated access to per-aryl quaternary stereocentres"
NMR Spectra for SC9
NMR Spectra for SC10
NMR Spectra for SC8
NMR Spectra for SC7
NMR Spectra for SC6
NMR Spectra for SC5
NMR Spectra for SC4
NMR Spectra for SC3