NMR Data for compounds isolated from azide-electron-poor alkene cycloadditions in DES
NMR Data: Elevated Reaction Order of 1,3,5-tri-tert-butylbenzene Bromination as Evidence of a Clustered Polybromide Transition State: a Combined Kinetic and Computational StudyHenry Rzepa
Kinetic data using NMR spectroscopy
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 StudyHenry Rzepa
Calculated kinetic isotope effects using normal frequencies derived from the .fchk files available here.
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...
Calculated energies and properties of reactions involving Bronsted acid promoted Oxonium Prins Reactions.
Agilent 9.4T LASER MRS fileset, as a .zip archive
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.
Calculations related to fluxionality in a triselenide.
DFT data corresponding to the initiation step (as per Figure S35 and Table S4)
NMR data for compound 1-4 + salan complex
11B GIAO calculations using Gausssian16.
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 nexusHenry 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...
Data regarding a publication in Dalton Transaction (doi: 10.1039/c8dt01526k)
NMR data for complex 1-3, including DOSY NMR spectra
Raw data and mmass file
Gaussian 16 calculations