52 Works

NMR Spectra for Diastereopreference of intermediates in aminocatalysis: understanding and application to the chiral resolution of lactols

Henry Rzepa
NMR data in raw (Bruker) format, in raw + processed format (MestreNova) and including single use license for Mestranova per dataset. To open either the Bruker or the MestreNova dataset using MestreNova (download link https://mestrelab.com/download/mnova// ), download the .mnpub file for the corresponding dataset and open it in MestreNova. It contains a single use license file which will unlock all the capabilities of MestreNova without the need for prior licensing of this application.

The Willgerodt-Kindler Reaction: mechanistic reality check 1.

Henry Rzepa
The Willgerodt reaction[cite]10.1002/cber.18870200278[/cite], discovered in 1887 and shown below, represents a transformation with a once famously obscure mechanism. A major step in the elucidation of that mechanism came[cite]10.1021/ja01157a034[/cite] using the then new technique of 14C radio-labelling, shortly after the atom bomb projects during WWII made 14CO2 readily available to researchers. Here I am going to start the process of applying the far more recent technique of quantitative quantum mechanical modelling to see if some of...

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.

Parent Studies

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

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...

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.

Choreographing a chemical ballet: what happens if you change one of the actors?

Henry Rzepa
Gaussian16 calculations

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.

4pzH F2 Ester

Rosina S. L Gibson
Analytical and experimental data for 4pzH F2 Ester

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

Martí Garçon
CH zincation paper. Martí Garçon

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.”...

Sulfonimidamides

Alan Armstrong
Portal project

Is cyanogen chloride (fluoride) a source of CN(+)?

Henry Rzepa
Gaussian 16 calculations

The Willgerodt-Kindler Reaction: mechanistic reality check 2.

Henry Rzepa
Gaussian 16 calculations.

Skin Lubrication datafiles

Marc Masen
Skin Lubrication datafiles

Supplementary Tables S1 and S2 for Routes involving no free C2 in a DFT-computed mechanistic model for the reported room-temperature chemical synthesis of C2.

Henry Rzepa
Supplementary Tables S1 and S2 for Routes involving no free C2 in a DFT-computed mechanistic model for the reported room-temperature chemical synthesis of C2.

year 2 comp lab

Cheryl Xiao Ying Kok
Portal project

4pzH Ester

Rosina S. L Gibson
Analytical and experimental data for 4pzH Ester

NMR Spectra: Equilibrium Formation of Stable All-Silicon Versions of 1,3-Cyclobutandiyl

Henry Rzepa
1H, 13C and 29Si NMR Data for compounds 3-5. To view the data using MestreNova, download and install an unlicensed version of the program from https://mestrelab.com/download/mnova/ and then download the .mnpub file corresponding to the data you wish to view. This file provides a license for the MestreNova program for that dataset only, exposing the full functionality of the program.

The singlet and open shell high-spin states of [4], [6] and [8]-annulenes and their Kekule vibrational modes

Henry Rzepa
Kekule mode force constants (mDyne/A) at various basis set levels.

Dataset for paper: \"Induced neural stem cell differentiation on a drawn fiber scaffold—toward peripheral nerve regeneration\"

Dominic Wales
This dataset contains the raw data and raw images that were used for the journal publication "Induced neural stem cell differentiation on a drawn fiber scaffold—toward peripheral nerve regeneration". A .txt file is included that states the contents of this dataset.

Undergraduate synthesis laboratories at Imperial College.

Henry Rzepa
FAIR data archives prepared as part of undergraduate laboratory exercises

International Society for Peritoneal Dialysis practice recommendations: Prescribing high-quality goal-directed peritoneal dialysis

Edwina Brown, Edwina A Brown, Peter G Blake, Neil Boudville, Simon Davies, Javier de Arteaga, Jie Dong, Fred Finkelstein, Marjorie Foo, Helen Hurst, David W Johnson, Mark Johnson, Adrian Liew, Thyago Moraes, Jeff Perl, Rukshana Shroff, Isaac Teitelbaum, Angela Yee-Moon Wang & Bradley Warady
The International Society for Peritoneal Dialysis last published a guideline on prescribing peritoneal dialysis (PD) in 2006. This focused on clearance of toxins and used a measure of waste product removal by dialysis using urea as an example. This guideline suggested that a specific quantity of small solute removal was needed to achieve dialysis ‘adequacy’. It is now generally accepted, however, that the well-being of the person on dialysis is related to many different factors...

The nervous system can improve the visuo-haptic perception by learning optimal muscle cocontraction

Gerolamo Carboni
The nervous system can improve the visuo-haptic perception by learning optimal muscle cocontraction

Trimerous pericyclic reactions

Henry Rzepa
Gaussian 16 calculations

Registration Year

  • 2020
    52

Resource Types

  • Collection
    52

Affiliations

  • Imperial College London
    52
  • Keele University
    1
  • University of Queensland
    1
  • Translational Research Institute
    1
  • University of Cambridge
    1
  • Chinese Academy of Medical Sciences & Peking Union Medical College
    1
  • Birkbeck, University of London
    1
  • Blood Center of Zhejiang Province
    1
  • ZheJiang Academy of Agricultural Sciences
    1
  • Anhui Provincial Hospital
    1