1,349 Works

Mg.Ru H2

Samantha Lau
MestReNova

Borate amidation. TI1, N to O PT Reactant wB97XD -1134.947392

Henry Rzepa
Gaussian Calculation

Proton abstraction from 2: X=Cl

Henry Rzepa
Gaussian Calculation

HDA-2+4 mechanism, Product, cis + HCl, p=OMe -1383.437265

Henry Rzepa
Gaussian Calculation

3do, ethyl 4-(5,5-diphenyl-4,5-dihydro-1H-1,2,3-triazol-1-yl)benzoate

Luis Casarrubios
NMR data for compound 3do

3dp, ethyl 4-(3a,4,5,6,7,7a-hexahydro-1H-4,7-methanobenzo[d][1,2,3]triazol-1-yl)benzoate

Luis Casarrubios
NMR data for compound 3dp

3du, ethyl (Z)-4-(4-(cyclohexylmethylene)-4,5-dihydro-1H-1,2,3-triazol-1-yl)benzoate

Luis Casarrubios
NMR data for compound 3du

3oa, 1-mesityl-5-phenyl-4,5-dihydro-1H-1,2,3-triazole

Luis Casarrubios
NMR data for compound 3oa

3ta, 5-phenyl-1-(4-(trifluoromethyl)benzyl)-4,5-dihydro-1H-1,2,3-triazole

Luis Casarrubios
NMR data for compound 3ta

BOB cycle, TS3 for catalyst regeneration O-B, amine on amide freq -1083.004664

Henry Rzepa
Gaussian Calculation

Borate amidation. TS1, N to O PT b3lyp+GD3BJ via MeNH2 carrier using CF3CH2OR IRC

Henry Rzepa
Gaussian Calculation

azide-4-CN (TS214a)

Luis Casarrubios
azide-4-CN + styrene

BOB cycle, TS3 for catalyst regeneration O-B, amine on OH => zwitterionic product of O-B formation, NMR

Henry Rzepa
Gaussian Calculation

Delphinidin, basic, 4' -1103.906465 0.0

Henry Rzepa
Gaussian Calculation

Delphinidin, basic, 3' -1103.887734 11.8

Henry Rzepa
Gaussian Calculation

BOB cycle, TS2 (TS4, Fig 9) with MeNH2 for atom balance cartesian , no B-O cleavage => 1082.978943

Henry Rzepa
Gaussian Calculation

MY TEST

Matthew Harvey
A TEST DEPOSITION

HDA-2+4 mechanism, TS1, cis + HCl, p=NH2 CASSCF(12,12) -1318.29262

Henry Rzepa
Gaussian Calculation

Ethane test #3

Matthew Harvey
Gaussian Calculation

Ethane test #3

Matthew Harvey
Gaussian Calculation

B-O-B system., TS4, -1082.980915 IRC

Henry Rzepa
Gaussian Calculation

BNB cycle, TS2,Fig 13 with MeNH2 for atom balance -1102.355209

Henry Rzepa
Gaussian Calculation

BNB cycle, TI1,Fig 13 with MeNH2 for atom balance, isomer 1 -1102.384306

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