1,349 Works

1-methyl-2-phenyl-1,3,2-diazaborinane, wB97Xd/aug-cc-pvdz/benzene

Henry Rzepa
Gaussian Calculation

1-methyl-2-phenyl-1,3,2-diazaborinane, wB97Xd/aug-pCSSeg-1/benzene

Henry Rzepa
Gaussian Calculation

(R)-((1λ4-pyrrolidin-2-yl)methyl)boronic acid hydrochloride water, wB97Xd/aug-cc-pvdz/water

Henry Rzepa
Gaussian Calculation

(P,S,S,S,S)-4; TPSSh/6-311+G(d,p)/SCRF=chloroform, TD-DFT, Nstates=150

Henry Rzepa
Gaussian Calculation

HDA-2+4 mechanism, TS1, trans + HCl, p=NH2 -1324.248061

Henry Rzepa
Gaussian Calculation

HDA-2+4 mechanism, TS, trans, p=H -807.979781 21.22

Henry Rzepa
Gaussian Calculation

HDA-2+4 mechanism, TS, cis p=H, -807.971006, +5.57

Henry Rzepa
Gaussian Calculation

HDA-2+4 mechanism, TS, trans, p=Cl -1267.621910 = 18.51

Henry Rzepa
Gaussian Calculation

HDA-2+4 mechanism, Reactant, trans + HCl, p=CN -1361.169493

Henry Rzepa
Gaussian Calculation

HDA-2+4 mechanism, Reactant, trans + HCl, p=NO2 -1473.481822

Henry Rzepa
Gaussian Calculation

HDA-2+4 mechanism, TS1, trans + HCl, p=NH2 IRC

Henry Rzepa
Gaussian Calculation

The Bradley-Mason Prize for Open Chemistry, 2018

Henry Rzepa

HDA-2+4 mechanism, TS2, trans + HCl, p=H IRC

Henry Rzepa
Gaussian Calculation

HDA-2+4 mechanism, TS2, trans + HCl, p=NO2 -1473.450183

Henry Rzepa
Gaussian Calculation

(P,S,S,S,S)-4; b3lyp+DG3BJ/6-311+G(d,p)/SCRF=chloroform, VCD, NMR, C2 atropisomer 2 ΔG -3295.099888 ΔΔG = 1.5

Henry Rzepa
Gaussian Calculation

(M,R,R,R,R)-4, cam-b3lyp/6-311+G(d,p)/SCRF=chloroform, , nstates=120

Henry Rzepa
Gaussian Calculation

(M,S,S,S,S)-4. b3lyp+GD3BJ/6-311+G(d,p)/SCRF=chloroform, NMR, VCD, me eq ΔG=-3295.073494 ΔΔG = +18.1

Henry Rzepa
Gaussian Calculation

(M,R,R,R,R)-4, m062x/6-311+G(d,p)/SCRF=chloroform, ORD @ 520nm 500nm 480nm 460nm 440nm 420nm

Henry Rzepa
Gaussian Calculation

(M,R,R,R,R)-4, m062x/6-311+G(d,p)/SCRF=chloroform, ORD @ 640nm 620nm 600nm 580nm 560nm 540nm

Henry Rzepa
Gaussian Calculation

Borate amidation. Reaction path for formation of TI1 from separated reactants

Henry Rzepa
Gaussian Calculation

Borate amidation. Product G = -1135.385604 ΔΔG = -5.77

Henry Rzepa
Gaussian Calculation

Proton abstraction from 1: X=CH3

Henry Rzepa
Gaussian Calculation

borate amidation. TI1 on non bridging acyl -1135.369662 ΔΔG 4.24

Henry Rzepa
Gaussian Calculation

Al.Ru H2

Samantha Lau
ChemDraw

Registration Year

  • 2018
    1,349

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  • Dataset
    1,349

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  • Imperial College London
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