DOI: 10.14469/hpc/5904 Metadata

Created: 2019-06-18 18:24

Last modified: 2019-08-16 06:19

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Co-author: Luis Casarrubios
Co-author: Silvia Diez-Gonzalez

Description

Gaussian 16 calculations

Member of collection / collaboration

DOI	Description
10.14469/hpc/4842	Cycloaddition Reactions of Azides and Electron-Deficient Alkenes in Deep Eutectic Solvents: Pyrazolines, Aziridines and Other Surprises

Members

DOI	Description
10.14469/hpc/6004	1,4 shift using two cholines, p-Cl-Ph, TS G=-2665.094347 DG=26.7
10.14469/hpc/6005	1,4 shift using two cholines, p-Cl-Ph, reactant G=-2665.136964
10.14469/hpc/6015	1,4 shift using two cholines, p-Cl-Ph, IRC
10.14469/hpc/5964	1,4 shift using urea p-Cl-Ph-N reactant G=-1312.155666
10.14469/hpc/5963	1,4 shift using urea , p-Cl-Ph-N, TS G=-1312.108107 ΔG=29.8
10.14469/hpc/5948	1,4 shift using urea N-Me reactant G=-660.751892
10.14469/hpc/5954	1,4 shift using urea, N-Me, other N protonated TS G= -660.696694
10.14469/hpc/5952	1,4 shift using urea N-Me, TS N-N cleavage G=-660.740071
10.14469/hpc/5956	1,4 shift using urea N-Me, other N protonated, N-N cleavage TS G=-660.740071 IRC
10.14469/hpc/5953	1,3 shift > 1,4 shift using urea, N-Me, TS G= -660.696694 ΔG = 34.6
10.14469/hpc/5950	1,4 shift with N-Me, 2H2O + HCl + acetyl, TS G=-1049.165047 ΔG=14.7 (ΔG 15.9 relative to N4 prot)
10.14469/hpc/5946	1,4 shift using urea, N-Me, TS G=660.707445 ΔG=27.9
10.14469/hpc/5949	1,4 shift using urea, N-Me, other N protonated TS G= -660.696694 ΔG = 34.6, IRC
10.14469/hpc/5955	1,4 shift with N-Me, 2H2O + HCl + acetyl, TS G=-1049.165047 ΔG=14.7 (ΔG 15.9 relative to N4 prot) IRC
10.14469/hpc/5903	1,3 shift with N-Me, 2H2O + HCl + acetyl, TS G=-1049.146600 ΔG=26.2
10.14469/hpc/5600	1,3 shift with N-Me, 2H2O + HCl + acetyl TS G=-1049.146600 ΔG=26.2 IRC
10.14469/hpc/5947	1,4 shift using urea, N-Me, TS G=660.707445 ΔG=27.9, IRC
10.14469/hpc/5906	1,3 shift with N-Me, 2H2O + HCl + acetyl, reactant (N3 not yet protonated) G=-1049.188425
10.14469/hpc/5905	1,3 shift with N-Me, 2H2O + HCl + acetyl, reactant (N3 protonated) G=-1049.186628
10.14469/hpc/5951	1,4 shift with N-Me, 2H2O + HCl + acetyl, Reactant N4 protonated, G=-1049.190434
10.14469/hpc/5908	1,2 shift after 1,3 shift with N-Me, 2H2O + HCl + acetyl, N3 deprotonated, N-N still intact, G=-1049.179313
10.14469/hpc/5907	1,2 shift after 1,3 shift N-Me, 2H2O + HCl + acetyl, N3 deprotonated, N-N cleavage TS G=-1049.177204
10.14469/hpc/5957	1,4 shift with N-Me, 2H2O + HCl + acetyl, Diazo Product G=-1049.188500
10.14469/hpc/5958	1,4 shift with N-Me, 2H2O + HCl + acetyl, TS N-N cleavage G=-1049.175605
10.14469/hpc/5959	1,4 shift with N-Me, 2H2O + HCl + acetyl, Reactant protonated on N4 G=-1049.190434
10.14469/hpc/5960	1,4 shift with N-Me, 2H2O + HCl + acetyl, TS G=--1700.577871 DG = 6.6
10.14469/hpc/5961	1,4 shift with N-Me, 2H2O + HCl + acetyl, Reactant protonated on N4 G=-1700.587103 alt Cl(-)
10.14469/hpc/5965	1,4 shift with 2H2O + HCl, p-Cl-Ph-N + acetyl TS G=-1700.577871 IRC
10.14469/hpc/5978	1,4 shift with 2H2O + HCl, p-Cl-Ph-N + acetyl N-N cleavage TS G=-1700.584621
10.14469/hpc/5979	1,4 shift using guanidine, p-Cl-Ph-N, TS G= -1292.225269
10.14469/hpc/5980	1,4 shift using guanidine, p-Cl-Ph-N, TS G= -1292.225269 IRC
10.14469/hpc/5981	1,4 shift with 2H2O + HCl p-Cl-Ph-N + acetyl N-N cleavage TS G=-1700.584621 IRC
10.14469/hpc/5986	1,4 shift using guanidine, p-Cl-Ph, TS2 for final PT, G=-1292.227110
10.14469/hpc/5987	1,4 shift using guanidine, p-Cl-Ph, product G=-1292.254642
10.14469/hpc/5988	1,4 shift using guanidine, p-Cl-Ph, reactant G=-1292.237934

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