1,155 Works

Cumyl ethyl malonate

Henry Rzepa
Ethyl malonyl chloride (234mg, 1.56mmole) was added in one go to a stirred solution of cumyl acohol (227mg, 1.67mmole) and N,N-dimethylaniline (164mg, 1.36mmole) in diethyl ether (2ml). The reaction was exothermic and the mixture went cloudy. After stirring at room temperature over the weekend, the supernatant of the reaction was applied to a column of silica gel and the product eluted with hexane : ethyl acetate (5 : 1) as a sweet-smelling, colourless oil (248mg).

Joseph Loschmidt: Structural formulae, 1861

Henry Rzepa

WWW94 Chemistry Workshop

Henry Rzepa

1,2 shift after 1,3 shift with N-Me, 2H2O + HCl + acetyl, N3 deprotonated, N-N still intact, G=-1049.179313

Henry Rzepa
Gaussian Calculation

SQ258/Audio1

Jacob Griffiths
dir_001

Bromoallene, Def2-SVPD AgOAc complex anti TS acetic acid solvent R-methyl G=-3257.931876 IRC

Henry Rzepa
Gaussian Calculation

Bromoallene, Def2-SVPD 2AgOAc complex C-O formation, acetic acid solvent (S) G=-3633.228822 IRC

Henry Rzepa
Gaussian Calculation

Bromoallene, Def2-SVPD 2AgOAc complex C-Br cleavage, TS acetic acid solvent (R ) G=-3633.223311 (15.2) IRC

Henry Rzepa
Gaussian Calculation

Bromoallene, Def2-SVPD 2AgOAc complex C-Br cleavage, TS acetic acid solvent (S) Product G=-3633.323551

Henry Rzepa
Gaussian Calculation

Junctions between two-dimensional plasmonic waveguides in the presence of retardation

Oleksiy Sydoruk
This is data accompanying the publication "Junctions between two-dimensional plasmonic waveguides in the presence of retardation" by S. Siaber et al

1,4 shift using urea N-Me, TS N-N cleavage G=-660.740071

Henry Rzepa
Gaussian Calculation

1,4 shift with N-Me, 2H2O + HCl + acetyl, TS N-N cleavage G=-1049.175605

Henry Rzepa
Gaussian Calculation

1,4 shift with N-Me, 2H2O + HCl + acetyl, TS G=--1700.577871 DG = 6.6

Henry Rzepa
Gaussian Calculation

1,4 shift with 2H2O + HCl, p-Cl-Ph-N + acetyl TS G=-1700.577871 IRC

Henry Rzepa
Gaussian Calculation

1,4 shift with 2H2O + HCl p-Cl-Ph-N + acetyl N-N cleavage TS G=-1700.584621 IRC

Henry Rzepa
Gaussian Calculation

1,4 shift using guanidine, p-Cl-Ph, product G=-1292.254642

Henry Rzepa
Gaussian Calculation

D with dispersion opt conf2 G=-612.312576

Henry Rzepa
Gaussian Calculation

D with dispersion opt conf2 G=-612.312576 optrot -31

Henry Rzepa
Gaussian Calculation

1,4 shift using two cholines, p-Cl-Ph, TS G=-2665.094347 DG=26.7

Henry Rzepa
Gaussian Calculation

12b (1S,6R), with dispersion, optrot, [a]D +118.01

Henry Rzepa
Gaussian Calculation

12b (1S,6R) with dispersion, opt, C-Ar rotamer, optrot, [a]D -54.13

Henry Rzepa
Gaussian Calculation

12b (1S,6R), with dispersion, rotamer 1, vcd

Henry Rzepa
Gaussian Calculation

1,4 shift using two cholines, p-Cl-Ph, IRC

Henry Rzepa
Gaussian Calculation

C18 wB97XD/Def2-TZVPP, Kekule mode = -2058 cm-1

Henry Rzepa
Gaussian Calculation

Registration Year

  • 2019
    1,155

Resource Types

  • Dataset
    1,155

Affiliations

  • Imperial College London
    1,155
  • University of Bristol
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  • University College London
    3
  • University of Oxford
    2
  • University of Kansas
    1
  • Plymouth University
    1
  • National Museum of Natural History
    1
  • Huazhong University of Science and Technology
    1
  • Institute of Automation
    1
  • Royal Botanic Gardens
    1