197,159 Works

Metadata Recommendations for DataCite Registration.

Henry Rzepa
Draft recommendations for chemistry

The shortest known CF…HO hydrogen bond.

Henry Rzepa
Gaussian 16 calculation

Computation data for Henry Rzepa's blog

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

FAIR Data table. Elevated Reaction Order of 1,3,5-tri-tert-butylbenzene Bromination as Evidence of a Clustered Polybromide Transition State: a Combined Kinetic and Computational Study

Henry Rzepa
FAIR data table summarising the relative computed free energies for species calculated for the reaction

Elevated Reaction Order of 1,3,5-tri-tert-butylbenzene Bromination as Evidence of a Clustered Polybromide Transition State: a Combined Kinetic and Computational Study

Henry Rzepa
Kinetics and mechanism of concurrent bromo-de-protonation and bromo-de-tert-butylation of 1,3,5-tri-tert-butylbenzene at different bromine concentrations were studied experimentally and theoretically. Both reactions have high order in bromine (experimental kinetic orders ~5 and ~7, respectively). According to quantum chemical calculations, such high reaction orders are caused by participation of clustered polybromide anions Br2n-1– in transition states. Bromo-de-tert-butylation has higher order due to its bigger reaction center demanding clusters of extended size.

Text-books and the bromination of ethene.

Henry Rzepa

[Embargoed]

Silvia Diez-Gonzalez

FAIR Data table. Computed relative free energies of cyclic chiral lactols

Henry Rzepa
FAIR Data table. Computed relative free energies of cyclic chiral lactols

Rationalization and Application of the Stereopreference of Cyclic Downstream Aminocatalytic Intermediates

Henry Rzepa
Computed relative free energies of cyclic chiral lactols

Search NMR + Nucleus

Henry Rzepa

NMR data for Epimeric Face-Selective Oxidations and Diastereodivergent Transannular Oxonium Ion Formation-Fragmentations: Computational Modelling and Total Syntheses of 12-Epoxyobtusallene IV, 12-Epoxyobtusallene II, Obtusallene X, Marilzabicycloallene C and Marilzabicycloallene D

Henry Rzepa
Complete NMR data for selected compounds 5-10. Version 11 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.

SRRR +BJ -1946.981408

Henry Rzepa
Gaussian Calculation

(R,S,R,S), methyl axial, N eq +BJ -1625.863060

Henry Rzepa
Gaussian Calculation

Computed relative free energies of cyclic chiral lactols

Henry Rzepa
Gaussian calculations

(R,S,R,S), methyl equatorial, N ax +BJ -1625.858016

Henry Rzepa
Gaussian Calculation

(S,S,R,S), methyl axial, N ax +BJ -1625.848145

Henry Rzepa
Gaussian Calculation

5. (S,S), N eq, (S)-2-(((tert-butyldimethylsilyl)oxy)diphenylmethyl)-1-((1S,2R,3S,4S)-2-methyl-4-nitro-3-phenylcyclobutyl)pyrrolidine -1946.985963

Henry Rzepa
(S)-2-(((tert-butyldimethylsilyl)oxy)diphenylmethyl)-1-((1S,2R,3S,4S)-2-methyl-4-nitro-3-phenylcyclobutyl)pyrrolidine

(S,S,R,S), methyl equatorial, N eq +BJ -1625.867723

Henry Rzepa
Gaussian Calculation

(R,R,R,S), methyl equatorial, N eq +BJ -1625.875003

Henry Rzepa
Gaussian Calculation

(R,R,R,S), methyl axial, N ax +BJ -1625.861260

Henry Rzepa
Gaussian Calculation

(S,R,R,S), methyl equatorial, N axial +BJ -1625.867462

Henry Rzepa
Gaussian Calculation

(S,R,R,S), methyl axial, N eq +BJ -1625.870515

Henry Rzepa
Gaussian Calculation

SS5 +BJ -1586.553367

Henry Rzepa
Gaussian Calculation

SS6 +BJ -1586.543060

Henry Rzepa
Gaussian Calculation

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