1,432 Works

MALDI-ToF spectrum

Charles ROMAIN
Visualisation of a MALDI-ToF spectrum from a csv file using Plotly

Cl(-) + CHMeBr = ClCHMe + Br(-) Methanol

Henry Rzepa
Gaussian Calculation

C2 Def2-TZVPPD G = -75.800442

Henry Rzepa
Gaussian Calculation

10 Scented optrot

Henry Rzepa
Gaussian Calculation

Molnupiravir, oxime form G = -1197.919711 DG = -0.85

Henry Rzepa
Gaussian Calculation

Molnupiravir, enol form G = -1197.891638

Henry Rzepa
Gaussian Calculation

Deltamethrin, S,R,R G = -6278.769188

Henry Rzepa
Gaussian Calculation

OH.3H2O 6-311++G(d,p/SCRF=water E = -305.305881, G = -305.261518. Total for 9H2O = -840.708994

Henry Rzepa
Gaussian Calculation

Dimethyl ketal hydrolysis using water, hemiacetal intermediate G = -576.709340

Henry Rzepa
Gaussian Calculation

PhICC + CCCCIPh, branched mode to produce C5 chain, anti, G = -1286.077648

Henry Rzepa
Gaussian Calculation

GADMOO, Na => K, I4 unit (symmetrical) E = -29905.1426773 I-I 3.298

Henry Rzepa
Gaussian Calculation

PhBrCC + CCBrPh 1,2, Def2-SVPD/SCRF=DCM, -TS, G = -5762.262426, DG = 13.3

Henry Rzepa
Gaussian Calculation

PhICC + CCCCCCCCIPh 1,2 -TS Def2-SVPD/CPCM=DCM, G = -1438.194739, DG = 24.1

Henry Rzepa
Gaussian Calculation

Ph-cho-Stevens, TS1, 1,2 with retention \"forbidden\", RHF, Def2-SVP, G = -596.755086, DG = 48.2

Henry Rzepa
Gaussian Calculation

Phenylethylbromide + Chloride, Walden inversion, G = -3344.674585

Henry Rzepa
Gaussian Calculation

Phenylethylbromide + Chloride, Walden inversion, G = -3344.674585, IRC

Henry Rzepa
Gaussian Calculation

Query builder for metadata search : NMR data

Charles ROMAIN
This form enables metadata searching using DataCite Search (http://commons.datacite.org). It will search for metadata assigned to a DOI (PID) using the DataCite Metadata Schema 4.3 (DOI: https://doi.org/10.14454/7xq3-zf69

Molnupiravir, hydroxylamine tautomer G = -1197.918549

Henry Rzepa
Gaussian Calculation

IR Data

Richard Yuze Kong
IR Spectra

Coordinates

Richard Yuze Kong
Calculated structures.

Deltamethrin 2, wfn

Henry Rzepa
Gaussian Calculation

Dimethyl ketal hydrolysis using water, 8-ring TS2, enol to hemiacetal Def2-TZVPPD G = -577.348278

Henry Rzepa
Gaussian Calculation

A tutorial problem in stereoelectronic control. The Tiffeneau-Demjanov rearrangement as part of a prostaglandin synthesis.

Henry Rzepa
This reaction emerged a few years ago (thanks Alan!) as a tutorial problem in organic chemistry, in which students had to devise a mechanism for the reaction and use this to predict the stereochemical outcome at the two chiral centres indicated with *. It originates in a brief report from R. B. Woodward’s group in 1973 describing a prostaglandin synthesis,[1] the stereochemical outcome being crucial. Here I take a look at this mechanism using computation.

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  • 2021
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