8,254 Works

1,4 shift with N-Me, 2H2O + HCl + acetyl, Diazo Product G=-1049.188500

Henry Rzepa
Gaussian Calculation

1,4 shift using guanidine, p-Cl-Ph, reactant G=-1292.237934

Henry Rzepa
Gaussian Calculation

12b with dispersion, rotamer, G=-879.326725

Henry Rzepa
Gaussian Calculation

[Embargoed]

Sebastian Green

DFT calculations for model systems for cycloaddition/cycloelimination reactions: Triazolines

Henry Rzepa
Gaussian calculations

XEVJIR, CH...O short interaction B3LYP+GD3BJ packed WFN

Henry Rzepa
Gaussian Calculation

1,4 shift with 2H2O + HCl, p-Cl-Ph-N + acetyl N-N cleavage TS G=-1700.584621

Henry Rzepa
Gaussian Calculation

Proposed exploitation of DataCite metadata schema for Chemistry metadata registration

Henry Rzepa
An XML description of chemical metadata in a form suitable for registration with DataCite deriving from raw NMR spectrometer datasets. The metadata highlighted in red is presumed to be derived from a workflow analysis of the raw spectrometer data (identified as file 1 in the metadata). Either the ORE retrieval or the ULR associated with the relationType="HasPart" can be used to directly retrieve the file from which the metadata has been derived. An example of...

A Non-nitrogen Containing Morpholine Isostere; an application of FAIR data principles.

Henry Rzepa
In the pipeline reports on an intriguing new ring system acting as an isostere for morpholine. I was interested in how this ring system might function electronically and so I delved into the article.

1,4 shift using guanidine, p-Cl-Ph-N, TS G= -1292.225269 IRC

Henry Rzepa
Gaussian Calculation

NMR spectra for borane salts

Nicholas Phillips
NMR spectra for borane salts

1,4 shift using two cholines, p-Cl-Ph, reactant G=-2665.136964

Henry Rzepa
Gaussian Calculation

Metadata. Why?

Henry Rzepa

NMR spectra for neutral boranes

Nicholas Phillips
NMR spectra for neutral boranes

Metal-Free 1,2,3-Triazole Synthesis in Deep Eutectic Solvents

Silvia Diez-Gonzalez
NMR & crystallographic data for reported triazolines and triazoles

C14 CCSD/6-31G(d) Kekule mode = -2463 cm-1

Henry Rzepa
Gaussian Calculation

C10 B3LYP+GD3BJ/Def2-TZVPP Kekule mode = 1334 cm-1

Henry Rzepa
Gaussian Calculation

C18 MP2/6-31G(d) Kekule mode = 20444 cm-1

Henry Rzepa
Gaussian Calculation

C10 MP2/Def2-TZVPP Kekule mode = 2829 cm-1

Henry Rzepa
Gaussian Calculation

C6 B3LYP+GD3BJ/Def2-TZVPP Kekule mode = 1300 cm-1

Henry Rzepa
Gaussian Calculation

C6 CCSD/Def2-TZVPP Kekule mode =1020 cm-1

Henry Rzepa
Gaussian Calculation

C6 PBEQIDH/Def2-TZVPP Kekule mode = 1332 cm-1

Henry Rzepa
Gaussian Calculation

C18 MP3/6-31G(d) Kekule mode = -15636 cm-1

Henry Rzepa
Gaussian Calculation

2a, 5-Methyl-1-[4-(trifluoromethyl)phenyl]-1H-1,2,3-triazole

Silvia Diez-Gonzalez
Data for triazole 2a

Registration Year

  • 2019
    8,254

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