1,155 Works

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

C18 CCSD(T)/6-31G(d), opt

Henry Rzepa
Gaussian Calculation

C18 DSDPBEP86/Def2-TZVPP Kekule mode = +3470 cm-1

Henry Rzepa
Gaussian Calculation

Full characterisation data for Heterocyclic alcohols 1-7 and 25

Alexander Boddy
Zip file for Heterocyclic alcohols 1-7 and 25 including raw NMR data files, processed NMR data files, structure chemdraw, IR and HRMS files

Full characterisation data for 3,3-DiarylTHFs 9a–9c and 19a–19c

Alexander Boddy
Full characterisation data for 3,3-DiarylTHFs 9a–9c and 19a–19c including NMR data, IR, HRMS and chemdraw files

Full characterisation data for 3,3-Diarylpyrrolidines 12a–12c and 21a–21c

Alexander Boddy
Full characterisation data for 3,3-Diarylpyrrolidines 12a–12c and 21a–21c including raw and processed NMR data, IR, HRMS and chemdraw files

Full characterisation data for 4,4-Diarylpiperidines 13a–13c and 22a–22c

Alexander Boddy
Full characterisation data for 4,4-Diarylpiperidines 13a–13c and 22a–22c including raw and processed NMR data, IR, HRMS and chemdraw files

Full characterisation data for deprotected Products 23 and 24

Alexander Boddy
Full characterisation data for deprotected Products 23 and 24 including raw and processed NMR data, IR, HRMS, chemdraw files

4pzH (1-methyl-4-(phenyldiazenyl)-1H-pyrazole)

Rosina S. L Gibson
Acid studies on 4pzH

Co(II)-Tetraphenylporphyrin, +1 singlet, C2 symmetry E=-3294.88505882 G=-3294.354729

Henry Rzepa
Gaussian Calculation

Co(II)-Tetraphenylporphyrin, -1 singlet, S4 sym G=-3294.677131

Henry Rzepa
Gaussian Calculation

t4

Simon Clifford
edsdf

test lic meta ys

Simon Clifford
ddfgdfg

Co(II)-Tetraphenylporphyrin, +1 triplet, C2 symmetry, planar, opt, -3294.330469 (same as before)

Henry Rzepa
Gaussian Calculation

Co(II)-Tetraphenylporphyrin, -1 triplet, Cs all-up isomer, E=-3295.13298481 G=-3294.600059

Henry Rzepa
Gaussian Calculation

1,3 isomer G=-1086.811642 = +9.2

Henry Rzepa
Gaussian Calculation

Registration Year

  • 2019
    1,155

Resource Types

  • Dataset
    1,155

Affiliations

  • Imperial College London
    1,155
  • University of Bristol
    4
  • 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