Hypervalent helium

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.

Gaussian calculations

Gaussian 16 calculations

Gaussian calculations of 11B Shieldings as reference.

DFT data corresponding to the propagation step as per Figure S42.

A series of industrially relevant fluoroalkenes react with a monomeric Al(I) complex. These reactions break either strong sp2 or sp3 CâF bonds and result in the formation of a diverse array of organoaluminium compounds. Mechanistic studies show that two mechanisms are likely in operation: Oxidative addition of the CâF bond to Al(I) occurs with retention of alkene stereochemistry, while stepwise formation and decomposition of a metallocyclopropane intermediate occurs with inversion of alkene stereochemistry. As part...

Kinetics and mechanism of concurrent bromo-de-protonation and bromo-de-tert-butylation of 1,3,5-tri-tert-butylbenzene at different bromine concentrations were studied experimentally and theoretically. Both reactions have high order in bromine (experimental kinetic orders ~5 and ~7, respectively). According to quantum chemical calculations, such high reaction orders are caused by participation of clustered polybromide anions Br2n-1â in transition states. Bromo-de-tert-butylation has higher order due to its bigger reaction center demanding clusters of extended size.

Habitat loss leads to extinction of species, both immediately upon habitat clearing, and gradually while an âextinction debtâ is repaid. Predicting such species losses requires understanding the interplay of community dynamics and habitat structure across temporal and spatial scales. This has proved challenging to treat analytically and problematic species-area relationship approaches have prevailed. Here we develop new analytical results, based on a mechanistic model, for estimating species losses in response to habitat loss. We find...

Gaussian 16 Calculations

Gaussian 16 calculations

Gaussian 16 calculation

Full image data for compounds 3nd', 6nb, E-8nd, and 10nf

Methods that provide rapid access to new heterocyclic structures in biologically relevant chemical space provide important opportunities in drug discovery. Here, a strategy is described for the preparation of 2,2-disubstituted azetidines, pyrrolidines, piperidines and azepanes bearing ester and diverse aryl substituents. A one-pot rhodium catalyzed NâH insertion and cyclization sequence uses diazo compounds to stitch together linear 1,m-haloamines (m = 2 to 5) to rapidly assemble 4-, 5-, 6- and 7-membered saturated nitrogen heterocycles in...

Portal project

Test description for data collection. Version 1.

Reactions of Fluoroalkanes with MgâMg Bonds: Scope, sp3CâF / sp2CâF Coupling and Mechanism

Draft recommendations for chemistry

Poster presentation describing publication of FAIR data in chemistry using the Imperial College HPC service data repository and the Mpublish project

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

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

Portal project

Portal project

Gaussian 16 calculations

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