94 Works

NMR calculations on Yu14

Masih Nilforoushan
Portal project

A spatial mechanistic approach to forecasting extinction debt

Samuel Thompson
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...

Test Data Collection

Thomas Cridford
Test description for data collection. Version 1.

Rapid Assembly of Saturated Nitrogen Heterocycles in One-Pot: Diazo-Heterocycle '˜Stitching'™ by N-H Insertion and Cyclization

Alexander Boddy
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...

Pyrazolines-X Ray data

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

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.

Reactions of Fluoroalkenes with an Aluminium(I) Complex

Clare Bakewell
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...

FAIR data for (E)-6-((((E)-4-(4-methylphenyl)but-3-en-1-yl)oxy)methylene)cyclohexa-2,4-dien-1-one

Henry Rzepa
Gaussian 16 calculations

Hypervalent helium

Henry Rzepa
Hypervalent helium

BF3.OEt2 as 11B Reference

Henry Rzepa
Gaussian calculations of 11B Shieldings as reference.

DFT data as per Figure S42 (propagation step)

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

Beyond the PDF file: Publishing FAIR DATA in chemistry

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

Reactions of Fluoroalkanes with Mg–Mg Bonds: Scope, sp3C–F / sp2C–F Coupling and Mechanism

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

Metadata Recommendations for DataCite Registration.

Henry Rzepa
Draft recommendations for chemistry

Elevated Reaction Order of 1,3,5-tri-tert-butylbenzene Bromination as Evidence of a Clustered Polybromide Transition State: a Combined Kinetic and Computational Study

Henry Rzepa
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.

Peracetic acid epoxidation of trans-dicyanopropene.

Henry Rzepa
Gaussian 16 Calculations

Peracetic acid epoxidation of cis-dicyanopropene.

Henry Rzepa
Gaussian 16 calculations

Ethanimidoperoxoic acid epoxidation of propene

Henry Rzepa
Gaussian 16 calculation

B3LYP+D3BJ/6-311+G(d,p)/SCRF=chloroform, VCD, NMR

Henry Rzepa
Portal project

Never mind main group \"hypervalency\", what about transition metal \"hypervalency\"?

Henry Rzepa
Blog about the complex (t-butylP)6Ni.

Crystal structure data for compound 21.

Henry Rzepa
Crystal data for 21: C12H12B2O5, M = 257.84, orthorhombic, space group P bca, a = 12.4294(6), b = 12.3804(6)), c = 15.3932(7) à , U = 2368.7(2) à 33, F(000) = 1072.0, Z = 8, Dc = 1.446 mg m-3, μ = 0.108 mm-1 (Mo-Kα, λ = 0.71073 à ), T = 120(1)K. 46156 reflections were collected on a Bruker D8Venture diffractometer (Ï-scan, 1°/frame) yielding 3142 unique data (Rmerg = 0.0562). The structure was solved...

1H{1H} NMR spectra of PLA as per Figure S16-S22

Charles ROMAIN
1H{1H} NMR spectra of PLA for determination of polymer tacticity

Supporting Information (Tunable Binding of Dinitrogen to a Series of Heterobimetallic Hydride Complexes)

Samantha Lau
Tunable Binding of Dinitrogen to a Series of Heterobimetallic Hydride Complexes

Registration Year

  • 2018
    94

Resource Types

  • Collection
    94

Affiliations

  • Imperial College London
    94