1,650 Works

isoC_H20_Product_1 (opt freq)

Bethan Coulson
Gaussian Calculation

A mechanistic insight into the boron-catalysed direct amidation reaction. Computational data for three amine cycle.

Henry Rzepa
Computational data for catalytic cycles for amidation of a carboxylic acid using boron catalysts obtained using the Gaussian09, rev D.01 and E.01. The three amine cycle.

isoA_tosyl_Product_1 (opt freq)

Bethan Coulson
Gaussian Calculation

C_H20_Product_1 (opt freq)

Bethan Coulson
Gaussian Calculation

isoC_toluene_Product_1 (opt freq)

Bethan Coulson
Gaussian Calculation

C_toluene_Product_1 (opt freq)

Bethan Coulson
Gaussian Calculation

TS1_enolate_1 (opt modred)

Bethan Coulson
Gaussian Calculation

TS1_enolate_5 (based on _3) (opt ts freq)

Bethan Coulson
Gaussian Calculation

TS1_enolate_rxnpath_2 (use _1, B##S) (opt modred)

Bethan Coulson
Gaussian Calculation

IRC_C_H2O_1 (IRC)

Bethan Coulson
Gaussian Calculation

No description

Matthew Harvey
Gaussian Calculation

Ea_Product_1 (opt freq)

Bethan Coulson
Gaussian Calculation

No description

Matthew Harvey
Gaussian Calculation

isopropoxydiphenylborane

Henry Rzepa
Gaussian Calculation

No description

Matthew Harvey
Gaussian Calculation

isoB_CF3_Product_1 (opt freq)

Bethan Coulson
Gaussian Calculation

IRC_B_NO2_1 (IRC)

Bethan Coulson
Gaussian Calculation

C...N formation with Me replacing NHMe to prevent proton transfer reactant more stable H-bond?

Matthew Harvey
Gaussian Calculation

hydronium hydroxide 6-311++G(d,p) C3 + 9H2O IRC recalc=all

Henry Rzepa
Gaussian Calculation

hydronium hydroxide 6-311++G(d,p) C3 + 9H2O IRC recalc=all

Henry Rzepa
Gaussian Calculation

Eb_Product_1 (opt freq)

Bethan Coulson
Gaussian Calculation

isoEb_Reactant_1 (opt freq)

Bethan Coulson
Gaussian Calculation

B_NO2_Product_1 (opt freq)

Bethan Coulson
Gaussian Calculation

BAFNEE

Henry Rzepa
Gaussian Calculation

5-hydroxy-8,8-dimethyl-5,8-dihydro-7H-5λ4,9λ4-dibenzo[c,e][1,3,2]oxazaborolo[3,2-a][1,2]azaborepin-7-one

Henry Rzepa
Gaussian Calculation

Registration Year

  • 2016
    1,650

Resource Types

  • Dataset
    1,595
  • Collection
    55

Affiliations

  • Imperial College London
    1,650
  • University of Oxford
    6
  • Royal Botanic Gardens
    2
  • University of Groningen
    2
  • University of Gothenburg
    2
  • 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