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.

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.

NMR data for reported complexes and prepared amines/amides

Portal project

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

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

Studies on 4pzH, 4pzMe, 4pzF2 and 3pzH parent compounds

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.

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.

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.

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

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

Gaussian 16 calculated free energies for mechanistic cycle.

CH zincation paper. Martí Garçon

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

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

Gaussian 16 calculations.

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.

Portal project

Gaussian calculations

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.”...