1,349 Works

1142s

Henry Rzepa
NMR Kinetic data for T=1142s

E-8nd

Silvia Diez-Gonzalez
Crystallographic data for enaminone E-8nd

8418s

Henry Rzepa
NMR Kinetic data for T=8418s

3Br2 + 2,4,6-tributylbenzene in CCl4, loss of tBu Product II, ΔG = -16149.154217

Henry Rzepa
Gaussian Calculation

5Br2 + 2,4,6-tributylbenzene in CCl4, Product GD3BJ Def2-TZVPP -26445.892460

Henry Rzepa
Gaussian Calculation

5Br2 + 2,4,6-tributylbenzene in CCl4, axial Wheland GD3BJ Def2-SVPP freq

Henry Rzepa
Gaussian Calculation

5Br2 + 2,4,6-tributylbenzene in CCl4, TS1, ΔG = -26445.894436 ΔΔG = 3.1

Henry Rzepa
Gaussian Calculation

5Br2 + 2,4,6-tributylbenzene in CCl4, TS3, ΔG = -26445.878918

Henry Rzepa
Gaussian Calculation

3Br2 + 2,4,6-tributylbenzene in CCl4, TS1, Reaction path along C-Br bond, 2.21-2.05

Henry Rzepa
Gaussian Calculation. No stationary point located.

3Br2 + 2,4,6-tributylbenzene in CCl4, TS for WI, GD3BJ Def2-TZVPP -RP

Henry Rzepa
Gaussian Calculation

Masih Nilforoushan aug-pcSSeg-1 NMR(spinspin,mixed)

Henry Rzepa
Gaussian Calculation

BF3. Et2O in chloroform wB97X/ aug-pcSseg-3, B Isotropic = 100.3919

Henry Rzepa
Gaussian Calculation

H3BNEt3 in chloroform aug-pcSseg-3

Henry Rzepa
Gaussian Calculation

Triphenyl borate, b3lyp+GD3BJ chloroform

Henry Rzepa
Gaussian Calculation

(2R,5R)-2-(benzylamino)-2-(2-chlorophenyl)-5-phenyl-1,3,2λ4-dioxaborolan-4-one, chloroform

Henry Rzepa
Gaussian Calculation

BF3. Et2O in dichloromethane b3lyp+GD3BJ/aug-cc-pvdz, B Isotropic = 107.8482

Henry Rzepa
Gaussian Calculation

BF3. Et2O in water wB97XD/aug-pcSSeg-1, B Isotropic = 102.5002

Henry Rzepa
Gaussian Calculation

BF3. Et2O in benzene, wB97XD/aug-pcSSeg-1, B Isotropic = 102.0368

Henry Rzepa
Gaussian Calculation

BF3. Et2O in acetonitrile wB97XD/aug-pcSSeg-1, B Isotropic = 102.4862

Henry Rzepa
Gaussian Calculation

VOVZOV Wiberg

Henry Rzepa
Gaussian Calculation

(P,S,S,S,S)-4; b3lyp+DG3BJ/6-311+G(d,p)/SCRF=chloroform, VCD, NMR, D2-symmetric atropisomer ΔG=-3295.095306 ΔΔG= +4.4

Henry Rzepa
Gaussian Calculation. The highest energy atropisomer of four.

(R)-((1λ4-pyrrolidin-2-yl)methyl)boronic acid hydrochloride water, aug-pcSSeg-1

Henry Rzepa
Gaussian Calculation

(P,S,S,S,S)-4; CAM-b3lyp+DG3BJ/6-311+G(d,p)/SCRF=chloroform, TD-DFT, Nstates=125

Henry Rzepa
Gaussian Calculation. Highest energy atropisomer of D2 symmetry

Registration Year

  • 2018
    1,349

Resource Types

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    1,349

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    1
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    1
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    1
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