General Synthesis of 3-Azabicyclo[3.1.1]heptanes and Evaluation of Their Properties as Saturated Isosteres
DOI: 10.14469/hpc/11474 Metadata
Created: 2022-10-19 09:38
Last modified: 2023-08-08 06:59
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Co-author: Oleh Shablykin Co-author: Pavel Mykhailiuk
Description
Gaussian 16 calculations
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/11477 | 3a-4 in thf with three amines as PT mechanism, first proton transfer (TS2), wB97XD/Def2-SVPP, G = -921.687974 |
| 10.14469/hpc/11466 | 3a-4 in thf with three amines as proton transfer agents, IRC for Sn2 reaction TS1, wB97XD/Def2-SVPP, G = -921.644033 |
| 10.14469/hpc/11479 | 3a-4 in thf with three amines as PT mechanism, TS1 (Sn2), Def2-TZVPP, G = -922.753680, DG = 32.0 |
| 10.14469/hpc/11476 | 3a-4 with three amines as proton transfer agents, IRC for last two proton transfers (TS3), wB97XD/Def2-SVPP, G = -921.691993 |
| 10.14469/hpc/11462 | 3a-4 in thf with three amines as proton transfer agents, Sn2 reaction TS1, wB97XD/Def2-SVPP, G = -921.644033, DG = 32.9 |
| 10.14469/hpc/11483 | 3a-4 in thf with three amines as PT mechanism, TS3, wB97XD/Def2-SVPP, G = -921.691993 , Def2-TZVPP ==> G = -922.793943 DG = 6.7 |
| 10.14469/hpc/11473 | 3a-4 in thf with Li(thf)2.amine, proton transfer involving extra amine, wB97XD/Def2-SVPP, GS, G = -1297.194873 |
| 10.14469/hpc/11465 | 3a-4 in thf with three amines as proton transfer agents, last two proton transfers (TS3), wB97XD/Def2-SVPP, G = -921.691993 |
| 10.14469/hpc/11468 | 3a-4 in thf with three amines as proton transfer agents, GS, wB97XD/Def2-SVPP, G = -921.696444 |
| 10.14469/hpc/11478 | 3a-4 in thf with three amines as PT mechanism, first proton transfer (TS2), G = -921.687974, IRC |
| 10.14469/hpc/11491 | 3a-4 with three amines as proton transfer agents, IRC for last two proton transfers (TS3), wB97XD/Def2-TZVPP ==> Product, G = -922.839984 |
| 10.14469/hpc/11511 | 3a-4 in thf with Li(thf)2.amine with proton transfer involving extra amine, IRC for TS1 (sn2), wB97XD/Def2-TZVPP, ==> Product G = -1298.781321 |
| 10.14469/hpc/11529 | 3a-4 in thf with Li ions, amine with PT NHN and extra amine, GS, G = -1297.194873, ==> Def2-TZVPP, G = -1298.715994 |
| 10.14469/hpc/11482 | 3a-4 in thf with three amines as PT mechanism, GS, Def2-TZVPP, G = -922.804663 |
| 10.14469/hpc/11492 | 3a-4 in thf with Li ions, amine with PT NHN and extra amine, TS4, Def2-TZVPP G = -1298.673141, DG = 26.9 |
| 10.14469/hpc/12210 | 3a-4 in methanol, with three methanols as proton transfer agents, Sn2 reaction, reactant, wB97XD/Def2-TZVPP, G = -982.463213 |
| 10.14469/hpc/12208 | 3a-4 in methanol, with three methanols as proton transfer agents, Sn2 reaction TS1, wB97XD/Def2-TZVPP, G = -982.421536 |
| 10.14469/hpc/11654 | FAIR Table. Unexpected Discovery of Saturated Pyridine Mimetics |
| 10.14469/hpc/11475 | 3a-4 in thf with Li(thf)2.amine with proton transfer involving extra amine, IRC for TS4 (sn2), wB97XD/Def2-SVPP, G = -1297.155179. |
| 10.14469/hpc/11469 | 3a-4 in thf with Li(thf)2.amine, proton transfer with extra amine, TS4 (Sn2), wB97XD/Def2-SVPP, G = -1297.155179, DG = 24.9 |
| 10.14469/hpc/11481 | 3a-4 in thf with three amines as PT mechanism, TS2, wB97XD/Def2-TZVPP, G = -922.793933 |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| isReferencedBy | 10.1002/anie.202304246 | General Synthesis of 3-Azabicyclo[3.1.1]heptanes and Evaluation of Their Properties as Saturated Isosteres |
| References | 10.1002/anie.202304246 | General Synthesis of 3-Azabicyclo[3.1.1]heptanes and Evaluation of Their Properties as Saturated Isosteres |