Data regarding manuscript submitted for publication in ACS Catalysis

Gaussian16 calculations of NMR shieldings at the aug-pcSseg-1 basis set level.

MALDI-Tof data of PLA. Data analysed using mMass (http://www.mmass.org/)

Refereeing data for an article entitled "A New Structure for Cyclooctatetraene" by L. Li, M. Lei, Y. Xie, H. F. Schaefer III, B. Chen and Roald Hoffmann. As submitted to the Proceedings of the National academy of Sciences and now retitled "Stabilizing a different cyclooctatetraene stereoisomer".

Through serendipitous discovery, a palladium bis(phosphine) complex was identified as a catalyst for the selective transformation of sp2CâF and sp2CâH bonds of fluoroarenes and heteroarenes to sp2CâAl bonds (19 examples, 1 mol% Pd loading). The carbonâfluorine bond functionalization reaction is highly selec-tive for the formation of organoaluminum products in preference to hydrodefluorination products (selectivity = 4.4:1 to 27:1). Evidence is presented for a two step mechanism in which hydrodefluorination is followed by sp2CâH alumination.

Portal project

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...

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

Gaussian calculations

Data accompanying Opinion in Chemistry World, 26th April, 2018. https://rsc.li/2HG7lTk

11B shifts were calculated for a wB97XD/aug-cc-pvdz scrf=(cpcm,solvent=water) model according to recent procedures18 Full data for calculations carried out to estimate the 11B NMR shifts for the solid phase dehydrated catalyst system can be found at DOI: 10.14469/hpc/5030. The structural results and 11B NMR shifts are shown for a single water complex of: a) phenylboronic acid derived boroxine which indicates only a weak dispersion complex with a long B-O bond of 2.77Å, as demonstrated by...

Computed relative free energies of cyclic chiral lactols

NMR Spectra for Compound S5

NMR Spectra of Compound S10

NMR Spectra for 5

NMR Spectra for S18

NMR Spectra for S24

NMR Spectra for S27

NMR Spectra for S28

NMR Spectra for SC2

Abstract: A retrosynthetic disconnection-reconnection analysis of epoxypolyenes – substrates that can undergo cyclization to podocarpane-type tricycles – reveals relay-actuated Δ6,7-functionalized monoterpenoid alcohols for ruthenium benzylidene catalyzed olefin cross metathesis with homoprenyl benzenes. Successful implementation of this approach provided several epoxypolyenes as expected (E:Z, ca. 2-3:1). The method is further generalized for the cross metathesis of pre-existing trisubstituted olefins in other relay-actuated Δ6,7-functionalized monoterpenoid alcohols with various other trisubstituted alkenes to form new trisubstituted olefins. Epoxypolyene...

Di- and mono-zinc catalysts, coordinated by bis(imino)diphenylamido ligands, show remarkable activities and allow determination of the factors controlling performance

PhD Theses with a registered PID (as a DOI) and associated metadata according to DataCite Schema 4.3

Portal project

NMR Data collection and ECD and VCD calculations of multiple conformations of the Atropisomeric 4-DMAP-N-oxide Organocatalyst.