1,349 Works

Reactant 114, b3lyp/6-311++G(d,p) 353 alkene component -309.640631

Henry Rzepa
Gaussian Calculation

Product TS115, b3lyp+GD3BJ/6-311++G(d,p) T=353 -933.517236 = -11.72

Henry Rzepa
Gaussian Calculation

Product TS114, wB97XD/6-311++G(d,p) T=353 -933.115633

Henry Rzepa
Gaussian Calculation

Product, TS215H, 353 b3lyp+gd3bj/6-311++G(d,p) -933.601756

Henry Rzepa
Gaussian Calculation

Product, TS214a, 353 b3lyp+gd3bj/6-311++G(d,p) biradical -933.520766

Henry Rzepa
Gaussian Calculation

TS215Ph b3lyp+GD3BJ/6-311++G(d,p) IRC

Henry Rzepa
Gaussian Calculation

3a NMR Spectra

Tom Hooper
3a NMR Spectra

3b NMR Spectra

Tom Hooper
3b NMR Spectra

7-m NMR Spectra

Tom Hooper
7-m NMR Spectra

3aa

Henry Rzepa
Crystallographic data in CIF format + original image data collected from difractometer.

Reactant 114, b3lyp+GD3BJ/Def2-QZVPP 353 -933.666221

Henry Rzepa
Gaussian Calculation

4dd, ethyl 4-(2-(naphthalen-2-yl)aziridin-1-yl)benzoate

Luis Casarrubios
NMR data for compound 4dd

test

Matthew Harvey
test

4di, ethyl 4-(2-hexylaziridin-1-yl)benzoate

Luis Casarrubios
NMR data for compound 4di

4la, 2-phenyl-1-(p-tolyl)aziridine

Luis Casarrubios
NMR data for compound 4la

4ma, 1-(4-isopropylphenyl)-2-phenylaziridine

Luis Casarrubios
NMR data for compound 4ma

5du', ethyl 4-(4-(cyclohexyl(hydroperoxy)methyl)-1H-1,2,3-triazol-1-yl)benzoate

Luis Casarrubios
NMR data for compound 5du'

3db, ethyl 4-(5-(4-chlorophenyl)-4,5-dihydro-1H-1,2,3-triazol-1-yl)benzoate

Luis Casarrubios
NMR data for compound 3db

3dd, ethyl 4-(5-(naphthalen-2-yl)-4,5-dihydro-1H-1,2,3-triazol-1-yl)benzoate

Luis Casarrubios
NMR data for compound 3dd

3fa, 1-(4-bromophenyl)-5-phenyl-4,5-dihydro-1H-1,2,3-triazole

Luis Casarrubios
NMR data for compound 3fa

3ra, methyl 3-(5-phenyl-4,5-dihydro-1H-1,2,3-triazol-1-yl)thiophene-2-carboxylate

Luis Casarrubios
NMR data for compound 3ra

3sa, 1-benzyl-5-phenyl-4,5-dihydro-1H-1,2,3-triazole

Luis Casarrubios
NMR data for compound 3sa

31wa, 1-(4-(azidomethyl)benzyl)-5-phenyl-4,5-dihydro-1H-1,2,3-triazole

Luis Casarrubios
NMR data for compound 31wa

BOB cycle, TS3 for catalyst regeneration O-B, amine on OH, +RP => zwitterionic reactant -1083.028420

Henry Rzepa
Gaussian Calculation

B-O-B bridge, Reactant 1st cycle -987.151206 (0.0) 10.14469/hpc/1910 PT => zwitterion -987.149010

Henry Rzepa
Gaussian Calculation

Registration Year

  • 2018
    1,349

Resource Types

  • Dataset
    1,349

Affiliations

  • Imperial College London
    1,349
  • University of Manchester
    3
  • University of London
    3
  • University of Oxford
    3
  • Yale University
    2
  • University of Leicester
    2
  • National University of San Marcos
    1
  • Plymouth University
    1
  • École Française d'Extrême-Orient
    1
  • Guy's and St Thomas' NHS Foundation Trust
    1