192,567 Works

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"

blog

Henry Rzepa
Portal project

4,4-Diarylpiperidines 13a–13c and 22a–22h

Alexander Boddy
Characterisation data for 4,4-Diarylpiperidines 13a–13c and 22a–22h

Heterocyclic alkenes 15–18 and 26

Alexander Boddy
Characterization data for heterocyclic alkenes 15–18 and 26

Diarylcyclobutanes 14a–14c, 27a–27c, 28–32

Alexander Boddy
Characterization data for diarylcyclobutanes 14a–14c, 27a–27c, 28–32

3,3-Diarylpyrrolidines 12a–12c and 21a–21c

Alexander Boddy
Characterization data for 3,3-Diarylpyrrolidines 12a–12c and 21a–21c

Deprotected products 23 and 24

Alexander Boddy
Characterization data for deprotected products 23 and 24

4,4-DiarylTHPs 10a–10c and 20a–20b

Alexander Boddy
Characterization data for 4,4-DiarylTHPs 10a–10c and 20a–20b

Heterocyclic Alcohols 1-7 and 25

Alexander Boddy
Characterization data for heterocyclic alcohols 1-7 and 25

3,3-DiarylTHFs 9a–9c and 19a–19c

Alexander Boddy
Characterization data for 3,3-DiarylTHFs 9a–9c and 19a–19c

Catalytic Friedel-Crafts Reactions on Saturated Heterocycles and Small Rings for sp3-sp2 Coupling of Medicinally Relevant Fragments

Alexander Boddy
FAIR characterisation data for paper titled 'Catalytic Friedel-Crafts Reactions on Saturated Heterocycles and Small Rings for sp3-sp2 Coupling of Medicinally Relevant Fragments'

Computation data for Henry Rzepa's blog

Henry Rzepa
Ancillary files for Blog at at http://www.ch.ic.ac.uk/rzepa/blog/

Peracetic acid expoxidation of trans-dicyanoethene

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

Peracetic acid expoxidation of propene

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

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

Henry Rzepa
Using IBO localized bond orbital 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 text-book curly arrow representations. The IBO method provides a convenient quantitative...

Peracetic acid expoxidation of hydroxyethene

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

Peracetic acid expoxidation of cyanoethene

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

Selective Hydrodefluorination of Hexafluoropropene to Industrially Relevant Hydrofluoroolefins

Nicholas Phillips
Supplementary data to support the publication (DOI 10.1002/adsc.201900234)

Luis

Henry Rzepa
Portal project

NSC10869

Yong Zhang, Henry S. Rzepa, James J. P. Stewart, Peter Murray-Rust, Matthew J. Harvey, Nicholas Mason, Andrew McLean & Imperial College High Performance Computing Service

Mechanism and kinetic isotope effects for protiodecarboxylation of indoles.

Henry Rzepa
Mechanism and kinetic isotope effects for protiodecarboxylation of indoles.

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