Spirocyclic-azetidines, R = CO2Et
DOI: 10.14469/hpc/13691 Metadata
Created: 2024-01-24 17:54
Last modified: 2024-10-01 10:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculations
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| CO2Et.txt | 318 | text/plain | Summary of alternate face calculations |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/13611 | “Angular” spirocyclic azetidines: synthesis, characterization, and evaluation in drug discovery |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/13717 | B3LYP/Def2-TZVPP, GD3BJ, TS chair CO2Et trans, 2nd step, G = -1718.300756, DG = -1.11 |
| 10.14469/hpc/13708 | B3LYP/Def2-TZVPP, GD3BJ, TS chair CO2Et trans, => rot 4, G = -1718.301739 |
| 10.14469/hpc/13867 | B3LYP/Def2-TZVPP, GD3BJ, TS chair CO2Et cis, rotamer 2, G =-1718.300968/-1718.301739 trans, ==> alt pi-face, trans G = -1718.297726 |
| 10.14469/hpc/13704 | B3LYP/Def2-TZVPP, GD3BJ, reactant chair axial R= CO2Et, G -541.218070 |
| 10.14469/hpc/13716 | B3LYP/Def2-TZVPP, GD3BJ, TS chair CO2Et cis, rot 2, 2nd step, G = -1718.300968, IRC |
| 10.14469/hpc/13713 | B3LYP/Def2-TZVPP, GD3BJ, TS chair CO2Et cis, rotamer 2, G =-1718.300968 |
| 10.14469/hpc/13706 | B3LYP/Def2-TZVPP, GD3BJ, reactant chair equatorial R= CO2Et, G = -541.219023 |
| 10.14469/hpc/13714 | B3LYP/Def2-TZVPP, GD3BJ, TS chair CO2Et trans, => rot 4 G = -1718.301739 IRC |
| 10.14469/hpc/13875 | B3LYP/Def2-TZVPP, GD3BJ, TS chair CO2Et cis, , G =-1718.300968/-1718.301739 trans, ==> alt pi-face, trans G = -1718.297726 IRC ==> 2nd step TS -1718.295460 |
| 10.14469/hpc/14289 | B3LYP/Def2-TZVPP, GD3BJ, TS chair CO2Et cis alt pi-face , G = -1718.299128, DG = +1.6 (-1718.301739) IRC |
| 10.14469/hpc/14287 | B3LYP/Def2-TZVPP, GD3BJ, TS chair CO2Et trans, ==> alt pi-face, trans G = -1718.297726 IRC ==> 2nd step TS -1718.295460 IRC |
| 10.14469/hpc/14291 | B3LYP/Def2-TZVPP, GD3BJ, TS chair , cis alt pi-face from CO2Et structure TS ==> 2nd step G=-1718.296019 IRC |
| 10.14469/hpc/13876 | B3LYP/Def2-TZVPP, GD3BJ, TS chair CO2Et cis, rotamer 2, G =-1718.300968/-1718.301739 trans, ==> alt pi-face, trans G = -1718.297726 IRC |
| 10.14469/hpc/13710 | B3LYP/Def2-TZVPP, GD3BJ, TS chair CO2Et cis, G = -1718.300845 IRC |
| 10.14469/hpc/14284 | B3LYP/Def2-TZVPP, GD3BJ, TS chair CO2Et cis alt pi-face , G = -1718.299128, DG = +1.6 (-1718.301739) |
| 10.14469/hpc/13699 | B3LYP/Def2-TZVPP, GD3BJ, TS chair CO2Et cis, G = -1718.300845 |
| 10.14469/hpc/13705 | B3LYP/Def2-TZVPP, GD3BJ, TS chair CO2Et trans, => higher energy rot 2, G = -1718.301321 |
| 10.14469/hpc/13722 | B3LYP/Def2-TZVPP, GD3BJ, TS chair CO2Et trans, 2nd step, G = -1718.300756, DG = -1.11 IRC |
| 10.14469/hpc/13712 | B3LYP/Def2-TZVPP, GD3BJ, TS chair CO2Et cis, rotamer 2, 2nd step, G = -1718.29899 |
| 10.14469/hpc/14290 | B3LYP/Def2-TZVPP, GD3BJ, TS chair , cis alt pi-face from CO2Et structure TS ==> 2nd step G=-1718.296019 |