20,412 Works

Desilylation using sodium acetate to 5-coord intermediate TS

Henry Rzepa
Gaussian Calculation

A_TS (Z silyl enol ether)

Bethan Coulson
Gaussian Calculation

C_isoTS (E silyl enol ether)

Bethan Coulson
Gaussian Calculation

IRC_B (Zsilylenol ether)

Bethan Coulson
Gaussian Calculation

IM2b_3 (pre optimisation for ts) (opt)

Bethan Coulson
Gaussian Calculation

Allyl_TS1_1 (desilylation of enolate, K+ and 2 water) (ts)

Bethan Coulson
Gaussian Calculation

cyanoboronic new, reactant

Henry Rzepa
Gaussian Calculation

chlorobenzene

Matthew Harvey
Gaussian Calculation

chlorobenzene

Matthew Harvey
Gaussian Calculation

chlorobenzene

Matthew Harvey
Gaussian Calculation

Figure 9, Figure S18. ROCOP of PA/CHO

Henry Rzepa
Figure 9, Figure S18. ROCOP of PA/CHO

Figure 5, Figure S8

Charles ROMAIN
Potential energy surface for ε-CL ROP propagation (green) compared to CHO (blue) or CO2 insertion (purple).

Figure 11. Polymerization pathways from mixtures of CHO, PA and CL

Henry Rzepa

Jordi

Henry Rzepa
Portal project

Figure 4 and Figure S7: activation and initiation for e-CL ROP

Charles ROMAIN
Potential energy surface for activation and initiation in ε-CL ROP, CHO/CO2 ROCOP or CHO ROP.

TMS_NMRreference1 (NMR)

Bethan Coulson
Gaussian Calculation

TMS_NMRreference2 (NMR)

Bethan Coulson
Gaussian Calculation

IRC_isoQ_Lactone_chair_1 (IRC)

Bethan Coulson
Gaussian Calculation

IRC_L_1 (IRC)

Bethan Coulson
Gaussian Calculation

MeB(NR2)1 + CO2 TS TZVPP IRC

Henry Rzepa
Gaussian Calculation

Sheppards proposal, O replacing bridging N scan O...B formation IRC derived product

Henry Rzepa
Gaussian Calculation

B_TS_SO2py_boat_1 (opt ts freq)

Bethan Coulson
Gaussian Calculation

Fa_Reactant_3 (opt freq iop)

Bethan Coulson
Gaussian Calculation

H_SO2py_Product_1 (opt freq)

Bethan Coulson
Gaussian Calculation

H_SO2py_Reactant_1 (opt freq)

Bethan Coulson
Gaussian Calculation

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