Unexpected Isomerization of Oxetane-Carboxylic Acids
DOI: 10.14469/hpc/10820 Metadata
Created: 2022-08-07 07:24
Last modified: 2022-08-17 15:34
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 calculations of mechanism
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/177 | Computation data for Henry Rzepa's blog |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/10906 | Oxetane dimer, isomer 1 TS, G = -840.862584, IRC, phase 1,27 |
| 10.14469/hpc/10826 | Oxetane to lactone conversion, with extra formic acid as proton transfer agent, IRC |
| 10.14469/hpc/10892 | Oxetane dimer, isomer 2 TS, G = -840.81949, IRC |
| 10.14469/hpc/10831 | TetramethylOxetane to lactone conversion scan to couple ketone and alkene via CC, TS Def2-TZVPP, G = -578.083127 |
| 10.14469/hpc/10884 | Oxetane dimer, isomer 2 TS, G = -840.81949 |
| 10.14469/hpc/10807 | Oxetane to lactone conversion,wB97XD/Def2-TZVPP, GS NMR G = -420.943130 |
| 10.14469/hpc/10845 | Oxetane to lactone conversion, with extra formic acid as proton transfer agent, retention, wB97XD/Def2-TZVPP, GS G = -610.725688 |
| 10.14469/hpc/10872 | Oxetane, H-bonded dimer, wB97XD/Def2-SVPP, C2 G = -840.897595 |
| 10.14469/hpc/10810 | Oxetane to lactone conversion, wB97XD/Def2-TZVPP TS G = -420.863643 DG = 49.9 |
| 10.14469/hpc/10833 | Oxetane to lactone conversion, CF3, wB97XD/Def2-TZVPP, IRC |
| 10.14469/hpc/10839 | Oxetane to lactone conversion, with extra formic acid as proton transfer agent, wB97XD/Def2-TZVPP, TS, G = -610.649290 DG = 47.9 |
| 10.14469/hpc/10847 | Oxetane to lactone conversion with two formic acids as proton transfer agent, wB97XD/Def2-TZVPP, GS iso G = -800.503940 |
| 10.14469/hpc/10855 | Methyl substituted Oxetane to lactone conversion with inversion, with two formic acids as proton transfer agent, wB97XD/Def2-TZVPP, TS, G = -839.762094 |
| 10.14469/hpc/10869 | Bridge-Methyl substituted Oxetane to lactone conversion with inversion, with two formic acids as proton transfer agent, wB97XD/Def2-TZVPP, TS, G = -839.755053 |
| 10.14469/hpc/10817 | tetramethylOxetane to lactone conversion, wB97XD/Def2-TZVPP, TS G = -578.072539 DG = 28.7 |
| 10.14469/hpc/10844 | Oxetane to lactone conversion with inversion, with two formic acids as proton transfer agent, wB97XD/Def2-TZVPP, TS, G = -800.460865 DG = 27.0 kcal/mol |
| 10.14469/hpc/10819 | Oxetane to lactone conversion, wB97XD/Def2-TZVPP TS G = -420.863643, IRC |
| 10.14469/hpc/10828 | Oxetane to lactone conversion, CF3, wB97XD/Def2-TZVPP, GS, G = -758.050166 |
| 10.14469/hpc/10846 | Oxetane to lactone conversion with two formic acids as proton transfer agent, wB97XD/Def2-SVPP, IRC |
| 10.14469/hpc/10854 | Oxetane to lactone conversion new catalyst, wB97XD/Def2-TZVPP, GS, G = -797.573427 |
| 10.14469/hpc/10860 | TrifluoroMethyl substituted oxetane to lactone conversion with two formic acids as proton transfer agent, wB97XD/Def2-TZVPP, GS, G = -1137.618400 |
| 10.14469/hpc/10829 | tetramethylOxetane to lactone conversion, GS wB97XD/Def2-TZVPP, NMR, G = -578.118212 |
| 10.14469/hpc/10824 | Oxetane to lactone conversion, CF3, wB97XD/Def2-TZVPP, TS, G =-757.954007, DG = 60.3 |
| 10.14469/hpc/10853 | Oxetane to lactone conversion new catalyst, wB97XD/Def2-TZVPP, TS, G = -797.544157 DG = 18.4 kcal/mol |
| 10.14469/hpc/10859 | Trifluoromethyl substituted Oxetane to lactone conversion with inversion, with two formic acids as proton transfer agent, wB97XD/Def2-TZVPP, TS, G = -1137.555335 DG = 39.6 |
| 10.14469/hpc/10870 | Bridge-Methyl substituted oxetane to lactone conversion with two formic acids as proton transfer agent, wB97XD/Def2-TZVPP, GS iso, G = -839.801474 |
| 10.14469/hpc/10822 | Oxetane to lactone conversion, wB97XD/Def2-TZVPP TS G = -420.863643 STABLE wavefunction |
| 10.14469/hpc/10827 | Oxetane to lactone conversion, CH3, wB97XD/Def2-TZVPP, GS, G = -460.241534 |
| 10.14469/hpc/10857 | Methyl substituted oxetane to lactone conversion with two formic acids as proton transfer agent, wB97XD/Def2-TZVPP, GS iso, G = -839.808556 |
| 10.14469/hpc/10830 | Oxetane to lactone conversion, CH3, wB97XD/Def2-TZVPP, TS, G = -460.180475 DG = 38.3 |
| 10.14469/hpc/10823 | Oxetane to lactone conversion, with extra formic acid as proton transfer agent, TS, G = -609.909533 |
| 10.14469/hpc/10851 | Oxetane to lactone conversion with two formic acids as proton transfer agent, wB97XD/Def2-TZVPP, GS, G = -800.504540 |
| 10.14469/hpc/10907 | Oxetane dimer,, saddle=2 IRC |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.1021/acs.orglett.2c01402 | Published article: Unexpected Isomerization of Oxetane-Carboxylic Acids |
| References | 10.14469/hpc/10821 | Blog: Unexpected Isomerization of Oxetane-Carboxylic Acids - a look at the mechanism |
| isReferencedBy | 10.14469/hpc/10821 | Blog: Unexpected Isomerization of Oxetane-Carboxylic Acids - a look at the mechanism |
| References | 10.14469/hpc/10848 | Blog: Unexpected Isomerization of Oxetane-Carboxylic Acids – a viable mechanism |
| isReferencedBy | 10.14469/hpc/10848 | Blog: Unexpected Isomerization of Oxetane-Carboxylic Acids – a viable mechanism |