8,352 Works

Streptorubin atropisomer

Henry Rzepa
(S)-Streptorubin dimer, calculated optical rotation

Foo

Matthew Harvey

Google

Matthew Harvey

1,4 shift with N-Me, 2H2O + HCl + acetyl, Diazo Product G=-1049.188500

Henry Rzepa
Gaussian Calculation

J_isoTS_1 (opt ts freq)

Bethan Coulson
Gaussian Calculation

IRC_K_1 (IRC)

Bethan Coulson
Gaussian Calculation

IRC_J_1 (IRC)

Bethan Coulson
Gaussian Calculation

J_Product_1 (opt freq)

Bethan Coulson
Gaussian Calculation

isoK_Reactant_1 (opt freq)

Bethan Coulson
Gaussian Calculation

1,4 shift using guanidine, p-Cl-Ph, reactant G=-1292.237934

Henry Rzepa
Gaussian Calculation

Eb_Product_1 (opt freq)

Bethan Coulson
Gaussian Calculation

Ea_Product_1 (opt freq)

Bethan Coulson
Gaussian Calculation

isoC_H20_Product_1 (opt freq)

Bethan Coulson
Gaussian Calculation

9-Cl...HOMe x-ray conformation methanol TS Def2-TZVPPD lower conformation

Henry Rzepa
Gaussian Calculation

C_SO2_TS_1 (opt ts freq)

Bethan Coulson
Gaussian Calculation

hydroxylamine + 9H2O,

Henry Rzepa
Gaussian Calculation

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

Henry Rzepa
Gaussian Calculation

IRC_isoQ_Lactone_chair_1 (IRC)

Bethan Coulson
Gaussian Calculation

1,3-ciscis_octadiene_1 (opt freq)

Bethan Coulson
Gaussian Calculation

1,4-ciscis_octadiene_1 (opt freq)

Bethan Coulson
Gaussian Calculation

12b with dispersion, rotamer, G=-879.326725

Henry Rzepa
Gaussian Calculation

P_Tosyl_Reactant_1 (opt freq)

Bethan Coulson
Gaussian Calculation

isoR_Lactone_Product_1 (opt freq)

Bethan Coulson
Gaussian Calculation

TS1_enolate_2 (ts)

Bethan Coulson
Gaussian Calculation

XEVJIR, CH...O short interaction B3LYP+GD3BJ packed WFN

Henry Rzepa
Gaussian Calculation

Registration Year

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    1,547
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    42
  • 2014
    1

Resource Types

  • Dataset
    8,352

Affiliations

  • Imperial College London
    8,349
  • World Association of Theoretical and Computational Chemists, WATOC
    3