809 Works

Polycrystalline alumina RVEs

Simone Falco
Input LS-Dyna (*.k) files for polycrystalline alumina RVEs. 10 different topologies (R1-10), each with 10 different crystallographic textures (A1-10), subjected to uniaxial and pure shear loading along three perpendicular directions.

Synthesis and Reactions of Benzannulated Spiroaminals; Tetrahydrospirobiquinolines

Henry Rzepa
A efficient two-step synthesis of symmetrical and unsymmetrical tetrahydrospiro-biquinolines from o-azidobenzaldehydes is reported. The previously unreported series of tetrahydrospiro-biquinolines wer accessed through sequential double aldol condensation with acetone, cyclopentanone and cyclohexanone to the corresponding o,oâ-diazido-dibenzylidene-acetone, -cyclopentanone and -cyclohexanone derivatives and hydrogenation-spirocyclization. Further elaboration of the spiro-diamines was demonstrated by electrophilic aromatic bromination, Suzuki coupling and N-alkylation, which all proceeded with preservation of the spirocyclic core.

Cu-PDI reduction of azides - NMR Data

Silvia Diez-Gonzalez
NMR data for reported complexes and prepared amines/amides

'Retro-ene' decarboxylation for cinnamyl tosylmalonate

Bethan Coulson
Portal project

Reactions of an Aluminium(I) Reagent with 1,2-, 1,3- and 1,5-Dienes: Dearomatisation, Reversibility, and a Pericyclic Mechanism

Richard Yuze Kong
The reactions of an aluminium(I) reagent with a series of 1,2-, 1,3- and 1,5-dienes are reported. In the case of 1,3-dienes the reaction occurs by a pericyclic reaction mechanism, specifically a cheletropic cycloaddition, to form aluminocyclopentene containing products. This mechanism has been interrogated by stereochemical experiments and DFT calculations. The stereochemical experiments show that the (4+1) cycloaddition follows a suprafacial topology, while calculations support a concerted albeit asynchronous pathway in which the transition state demonstrates...

(E)-but-2-ene-1,4-diyl diacetate

Karim Bahou
(E)-but-2-ene-1,4-diyl diacetate

Diethyl 2-(3-methylbut-2-en-1-yl)malonate

Karim Bahou
Diethyl 2-(3-methylbut-2-en-1-yl)malonate

Parent Studies

Rosina S. L Gibson
Studies on 4pzH, 4pzMe, 4pzF2 and 3pzH parent compounds

Arylazopyrazoles for Long-Term Thermal Energy Storage and Optically-Triggered Heat Release below 0 °C

Rosina S. L Gibson
Arylazopyrazole derivatives based on four core structures (4pzMe, 3pzH, 4pzH, and 4pzH-F2) and functionalized with a dodecanoate group were demonstrated to store thermal energy in their metastable Z isomer liquid phase and release the energy by optically triggered crystallization at −30 ℃ for the first time.

Literature decarboxylative Claisen rearrangements (dCr)

Bethan Coulson
Tosyl Lactone (Q&R) [3,3]-sigmatropic rearrangement. Lactone conformational energies. Sulfoximines (X) [3,3]-sigmatropic rearrangement. Aliphatic tosyl acetate stereospecific [3,3]-sigmatropic rearrangement.

Aliphatic dCr [3,3]-sigmatropic rearrangement scope

Bethan Coulson
Chair transition states compounds: A, B, C, D, E, F, G, H, I, J, K, L, M. For activating groups, nitrile, pyridylsulfonyls, nitro and trifluoro methyl. Occasional boat TS is calculated, or using different solvents to DCM.

Tosylmalonate 3,3 sigmatropic rearrangement

Bethan Coulson
293.7 K - TS and Reactant 298 K - TS, IRC, Reactant, Product G(d,p) - TS and Reactant Def2TZVPP - TS and Reactant

A Thermodynamic assessment of the reported room-temperature chemical synthesis of C2

Henry Rzepa
Chemical formation of C2 from an alkynyl iodonium salt precursor is calculated to be strongly endo-energetic, in contrast to the reported chemical synthesis and trapping which is facile at room temperatures. If C2 is to be formed at such temperatures, a mechanism to counter the unfavourable thermodynamic energies must be identified.

Hypervalent helium

Henry Rzepa
Hypervalent helium

Pd-Catalysed C-H Bond Zincation of Arenes: Scope, Mechanism and the Role of Heterometallic Intermediates

Martí Garçon
CH zincation paper. Martí Garçon

Reject

Clare Bakewell
A series of fluoroolefins react with a monomeric Al(I) complex by oxidative addition. These reactions break either strong sp2 or sp3 CâF bonds and result in the formation of a diverse array of organoaluminium compounds which all contain three carbon atoms, but varying fluorine content, connectivity and stereochemistry. Preliminary mechanistic studies suggest that a minimum of two mechanisms may be in operation. The first is a direct oxidative addition of the CâF bond to Al(I)...

Ethyl 3-methylcyclopent-3-ene-1-carboxylate

Karim Bahou
Ethyl 3-methylcyclopent-3-ene-1-carboxylate

A mechanistic insight into the boron-catalysed direct amidation reaction. Computational data for one amine cycle + D3BJ Dispersion.

Henry Rzepa
Computational data for catalytic cycles for amidation of a carboxylic acid using boron catalysts obtained using the Gaussian09, rev D.01 and E.01. The one amine cycle using the D3BJ dispersion correction

The Willgerodt-Kindler Reaction: mechanistic reality check 2.

Henry Rzepa
Gaussian 16 calculations.

Tetramethyl Orthosilicate (TMOS) as a Reagent for Direct Amidation of Carboxylic Acids

Gajan Santhakumar

Synthesis and Study of a Single Enantiomer Lemniscular (Figure-of-Eight) Bisazine

Henry Rzepa
The design and synthesis of a molecule formed from a contiguous lemniscular, figure-of-eight π-system is reported herein. Two homochiral helicenes are linked via the formation of two azine motifs leading to a molecule capable of efficient aggregation, demonstrated by concentration-dependent chiroptical studies and powder X-ray diffraction experiments which support the formation of a smectic liquid crystal phase. The lemniscate discussed in this report is found to produce second harmonic emission.

Sulfonimidamides

Alan Armstrong
Portal project

Shared genetic pathways contribute to risk of hypertrophic and dilated cardiomyopathies with opposite directions of effect.

Catherine Francis
Gzipped files containing summary statistics from inverse variance-weighted meta-analysis of 9 LV traits derived from cardiovascular magnetic resonance imaging in UK Biobank. LVEDV= Left Ventricular End-Diastolic Volume LVESV= Left Ventricular End-Systolic Volume LVEF = Left Ventricular Ejection Fractio LVM = Left Ventricular Mass LVconc = Left Ventricular Concentricity (LVM/LVEDV) Published in Tadros, Francis et al, Nature Genetics 2020 : “Shared genetic pathways contribute to risk of hypertrophic and dilated cardiomyopathies with opposite directions of effect.”...

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