95 Works
Concerted Nucleophilic Aromatic Substitution Mediated by the PhenoFluor Reagent.
Henry Rzepa
Gaussian 16 calculations
The \"White City Trio\": Computed mechanistic pathways for the formation of an amide from an acid and an amine in non-polar solution (updated).
Henry Rzepa
Computed mechanistic pathways using Gaussian 16.
Epoxidation of ethene: a new substituent twist.
Henry Rzepa
Five years back, I speculated about the mechanism of the epoxidation of ethene by a peracid, concluding that kinetic isotope effects provided interesting evidence that this mechanism is highly asynchronous and involves a so-called  "hidden intermediate".  Here  I revisit this reaction in which a small change is applied to the atoms involved.
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...
MALDI-ToF data of PLA as per Figure S30.
Charles ROMAIN
MALDI-Tof data of PLA. Data analysed using mMass (http://www.mmass.org/)
Mannose derivatives. Relative stabilities
Henry Rzepa
Gaussian calculations
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
FAIR data for (E)-6-((((E)-4-(4-methoxyphenyl)but-3-en-1-yl)oxy)methylene)cyclohexa-2,4-dien-1-one
Henry Rzepa
Calculated energies and properties of reactions involving Bronsted acid promoted Oxonium Prins Reactions.
Preparation and Characterisation of Heterobimetallic Copper---Tungsten Hydride Complexes
Alexandra Hicken
The preparation and structural characterisation of three new heterobimetallic hydride complexes containing 3-centre,2-electron WâHâCu bonds is reported. These complexes have been characterised by single crystal X-ray crystallography and multinuclear NMR spectroscopy. The bonding in these complexes has been analysed by DFT calculations.
Peracetic acid expoxidation of cis-dicyanoethene
Henry Rzepa
The mechanism and Instrinsic Bond Orbital analysis of the epoxidation of alkenes.
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.
Raw data
Maria Yanez Lopez
Agilent 9.4T files, MRS and CEST
Computational catalysis: mechanistic reality checks.
Henry Rzepa
Seminar presented at the University of Durham, July 5th, 2017.
Room temperature catalytic carbonâhydrogen bond alumination of unactivated arenes: mechanism and selectivity
Tom Hooper
Datasets for compounds characterised in: Room temperature catalytic carbonâhydrogen bond alumination of unactivated arenes: mechanism and selectivity, Thomas N. Hooper, Marti Garçon, Andrew J. P. White and Mark R. Crimmin, Chem. Sci., 2018, DOI: 10.1039/c8sc02072h
FAIR data for (E)-6-((((E)-4-(4-aminophenyl)but-3-en-1-yl)oxy)methylene)cyclohexa-2,4-dien-1-one
Henry Rzepa
Calculated energies and properties of reactions involving Bronsted acid promoted Oxonium Prins Reactions.
Experimentally recorded 11B NMR spectra in Mpublish format
Henry Rzepa
Complete NMR data for selected compounds.. Version 11 or higher 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.
Table 9. Azide-alkene cycloaddition via Transition State 1
Henry Rzepa
Gaussian 16 Calculations, revision A.03
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
Why do flowers such as Red Roses, Peonies, Dahlias, Delphiniums, exhibit so many shades of colours?
Henry Rzepa
The colour of the anthocyanidins
Organocatalytic cyclopropanation of an enal: (computational) product stereochemical assignments.
Henry Rzepa
Gaussian 16 calculations
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