1,650 Works

NMR Data for Kinetic Resolution of 2-Substituted Indolines via N-Sulfonylation using an Atropisomeric 4-DMAP-N-oxide Organocatalyst.

Henry Rzepa
NMR Spectra. Version 11 of the Mestrenova software is required to process these files, available from http://mestrelab.com/software/mnova/download/ Download the .mnpub signature file and load it into MestreNova to view the spectra. To view datasets obtained here, Mestrenova need not be licensed.

2-(2-Bromo-4,6-bis(perfluorobutyl)phenyl)-4-(dimethylamino)-pyridine-N-oxide

Henry Rzepa
NMR Data

(2R,3R)-1-((2-isopropyl-4-nitrophenyl)sulfonyl)-2,3-dimethylindoline

Henry Rzepa
NMR Data

2-(2-bromo-4,6-bis(trifluoromethyl)phenyl)-4-chloropyridine 1-oxide

Henry Rzepa
1H NMR Data

2-(2,4-bis(perfluorobutyl)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Henry Rzepa
NMR Data

4-(dimethylamino)-2-(5-phenyl-3,5-bis(trifluoromethyl)-[1,1_3,1-terphenyl]-2-yl)pyridine-1-oxide

Henry Rzepa
1H NMR Data

5-chloro-1-((2-isopropyl-4-nitrophenyl)sulfonyl)-2-methylindoline

Henry Rzepa
NMR Data

O-(2-isopropyl-4-nitrophenyl) dimethylcarbamothioate

Henry Rzepa
NMR data

Conf3, TPSSh/6-311g(2df,p) nstates=150

Henry Rzepa
Gaussian Calculation

Cat1 Conf4 TPSSh nstates=150

Henry Rzepa
Gaussian Calculation

Conf4, TPSSh/6-311g(2df,p) optrot

Henry Rzepa
Gaussian Calculation

ionic, NN contraction + NMe3 to sequester proton, TS,Me-OPh, tert-butyl

Henry Rzepa
Gaussian Calculation

Carboxylic first cycle, dimer

Henry Rzepa
Gaussian Calculation

Carboxylic first cycle, dimer + 3H2O

Henry Rzepa
Gaussian Calculation

Tuning Azoheteroarene Photoswitch Performance through Heteroaryl Design.

Henry Rzepa
Photoswitchable compounds, which can be reversibly switched between two isomers by light, continue to attract significant attention for a wide array of applications. Azoheteroarenes represent a relatively new but understudied type of photoswitch, where one of the azobenzene aryl rings from the conventional azobenzene class has been replaced with a five-membered heteroaromatic ring. Initial studies have suggested the azoheteroarenes - the arylazopyrazoles in particular รข to have excellent properties and potential (near quantitative switching and...

Carboxylic first cycle, dimer + amine => TI => amide via PT TS

Henry Rzepa
Gaussian Calculation

Conf5, wB97XD/6-311g(2df,p) VCD NMR

Henry Rzepa
Gaussian Calculation

Me-OPh, tert-butyl imine + mCPBA, reactant

Henry Rzepa
Gaussian Calculation

Conf8, wB97XD Def2-TZVPP NMR VCD

Henry Rzepa
Gaussian Calculation

Complex 8

Gemma Trott
Raw data files for complex 8

Complex 9

Gemma Trott
Raw data files for complex 9

TS for 1,2-epoxidation of 1,3-di-tert-butyl bromoallene, QZVP basis set.

Henry Rzepa
Transition state for 1,2-epoxidation of 1,3-di-tert-butyl allene, using keywords wb97xd/QZVP scrf=(cpcm,solvent=acetone) opt(calcfc,ts,noeigentest,cartesian) freq integral=grid=ultrafine

TS for 1,2-epoxidation of unsubstituted bromoallene

Henry Rzepa
Gaussian Calculation

TS for 2,3-epoxidation of unsubstituted bromoallene, anti-periplanar

Henry Rzepa
Gaussian Calculation

Imine + peracetic acid, pi attack

Henry Rzepa
Gaussian Calculation

Registration Year

  • 2016
    1,650

Resource Types

  • Dataset
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  • Collection
    55

Affiliations

  • Imperial College London
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  • University of Oxford
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  • Royal Botanic Gardens
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  • University of Groningen
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  • University of Manchester
    2
  • French National Centre for Scientific Research
    2
  • University College London
    2
  • Museo Nacional de Ciencias Naturales
    2
  • Zoological Society of London
    2
  • University of London
    2