94 Works

Pyrazolines-NMR Data

Silvia Diez-Gonzalez
NMR Data for compounds isolated from azide-electron-poor alkene cycloadditions in DES

Kinetic isotope effects: 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
Calculated kinetic isotope effects using normal frequencies derived from the .fchk files available here.

Organocatalytic cyclopropanation of an enal: Transition state models for stereoselection.

Henry Rzepa
Gaussian 16 calculations

Workflows allowing creation of journal article Supporting Information and FAIR-enabled publication of Spectroscopic data.

Henry Rzepa
There is an increasing focus on the part of academic institutions, funding agencies, and publishers, if not researchers themselves, on preservation and sharing of research data. Motivations for sharing include research integrity, replicability, and reuse. One of the barriers to publishing data is the extra work involved in preparing data for publication once a journal article and its supporting information have been completed. In this work, a method is described to generate both human and...

FAIR data for (E)-6-((((E)-4-(4-nitrophenyl)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.

MRS raw data

Maria Yanez Lopez
Agilent 9.4T LASER MRS fileset, as a .zip archive

11B NMR chemical shifts computed at the B3LYP+GD3BJ/aug-cc-pvDZ/SCRF=solvent method.

Henry Rzepa
GIAO Gaussian 16 calculations of 11B chemical shifts and measured NMR Spectra. Version 11 of the Mestrenova software is required to process these latter 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.

Hypervalent or not? A fluxional triselenide.

Henry Rzepa
Calculations related to fluxionality in a triselenide.

DFT data as per Figure S35 (initiation step)

Charles ROMAIN
DFT data corresponding to the initiation step (as per Figure S35 and Table S4)

NMR data for compound 1-4 + salan complex

Charles ROMAIN
NMR data for compound 1-4 + salan complex

The use of 11B NMR for identifying reaction intermediates.

Henry Rzepa
11B GIAO calculations using Gausssian16.

carbery

Henry Rzepa
Portal project

FAIR Data: Reversibility and reactivity in an acid catalyzed cyclocondensation to give furanochromanes ,“ a reaction at the oxonium-Prins€ vs. ortho-quinone methide cycloaddition™ mechanistic nexus

Henry Rzepa
Herein we report a combined experimental and computational investigation of the acid catalysed cyclocondensation reaction between styrenyl homoallylic alchohols and salicycaldehdyes to form furanochromanes. We disclose a previously unreported isomerisation of the âunnaturalâ trans-fused products to the diastereomeric ânaturalâ cis-fused congeners. Notwithstanding the appeal of assuming this corresponds to endo to exo isomerisation of Diels-Alder (D-A) adducts via concerted retro-cycloaddition/cycloaddition reactions of an in situ generated ortho-quinone methide with the styrenyl alkene, our combined Hammett/DFT...

Highly active aluminium catalysts for room temperature ring-opening polymerisation of rac-lactide.

Charles ROMAIN
Data regarding a publication in Dalton Transaction (doi: 10.1039/c8dt01526k)

NMR data for complex 1-3

Charles ROMAIN
NMR data for complex 1-3, including DOSY NMR spectra

MALDI-ToF Data of PLA as per Figure S23

Charles ROMAIN
Raw data and mmass file

Aromaticity-induced basicity.

Henry Rzepa
Gaussian 16 calculations

Registration Year

  • 2018
    94

Resource Types

  • Collection
    94

Affiliations

  • Imperial College London
    94