Calculations for Pyrimidine nucleoside syntheses by late-stage base heterocyclization reactions.
DOI: 10.14469/hpc/6268 Metadata
Created: 2019-11-04 10:33
Last modified: 2022-11-30 11:40
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Co-author: Elfie Cavalli
Description
Gaussian Calculations
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/6263 | Addn/elim alternative to frag, TS1: addition to NCO, full system TS1 => TI1 G = -2457.052505 ΔG = +10.0 |
| 10.14469/hpc/6290 | Addn/elim alternative to frag, TS2: addition to carbonyl, full system => TI2 G= -2457.050041 |
| 10.14469/hpc/6350 | Addn/elim alternative to frag, TS2: addition to carbonyl, full system IRC |
| 10.14469/hpc/6412 | Addn/elim alternative to frag TS3, C-O cleavage full system CF2 Def2-TZVPP G = -2618.969600 DDG = 26.9 |
| 10.14469/hpc/6341 | Fragmentation, fullest model reactant CF2 Def2-TZVPP G= -2619.012494 |
| 10.14469/hpc/6416 | Addn/elim alternative to frag, TS1: addition to NCO, full system G=-2457.044039 DG = 15.3 IRC |
| 10.14469/hpc/6261 | Addn/elim alternative to frag TS3, C-O cleavage full system G=-2457.034374 ΔG = 21.4 |
| 10.14469/hpc/6285 | Addn/elim alternative to frag TS3 => Product CF2 G= -2616.184627 |
| 10.14469/hpc/6257 | Fragmentation, TS G = -2457.006400 ΔG = 39.0 |
| 10.14469/hpc/6283 | Addn/elim alternative to frag, TS2: addition to carbonyl, full system CF2 G = -2616.129276 ΔG = 23.5 ΔΔG = 1.7 |
| 10.14469/hpc/6246 | Fragmentation, Reactant for DA, cis G=-2457.024366 ΔG = +27.7 |
| 10.14469/hpc/6248 | Fragmentation, reactant G=-2457.068475 ΔG = 0.0 |
| 10.14469/hpc/6262 | Addn/elim alternative to frag TS3 => Product G = -2457.086458 ΔG = -11.3 |
| 10.14469/hpc/6272 | Addn/elim alternative to frag, TS1: addition to NCO, full system CF2 G=-2616.138859 ΔG=17.5 ΔΔG + 2.2 |
| 10.14469/hpc/6276 | Addn/elim alternative to frag TS3, C-O cleavage full system CF2 G=-2616.127132 ΔG=24.9 (rds) ΔΔG = 3.5 |
| 10.14469/hpc/6286 | Addn/elim alternative to frag, TS1: addition to NCO, full system => TI1 CF2 G= -2616.147695 |
| 10.14469/hpc/6349 | Addn/elim alternative to frag TS3, C-O cleavage full system G=-2457.034374 DG = 21.4 IRC |
| 10.14469/hpc/6247 | Fragmentation, full system, TS for DA G=-2456.996599 ΔG = 45.1 |
| 10.14469/hpc/6271 | Fragmentation, fullest model reactant CF2 G=-2616.166778 ΔG=0.0 |
| 10.14469/hpc/6284 | Addn/elim alternative to frag, TS1: addition to NCO, full system G=-2457.044039 ΔG = 15.3 |
| 10.14469/hpc/6259 | Addn/elim alternative to frag, TS2: addition to carbonyl, full system G=-2457.033715 ΔG = 21.8 (rds) |
| 10.14469/hpc/6305 | NBO Analyses |
| 10.14469/hpc/6415 | Addn/elim alternative to frag TS3 => Product CF2 Def2-TZVPP G = -2619.037277 |
| 10.14469/hpc/6308 | Addn/elim alternative to frag, TS2: addition to carbonyl, full system => TI2 CF2 G=-2616.149417 |
| 10.14469/hpc/6336 | Addn/elim alternative to frag TS3, C-O cleavage full system Def2-TZVPP G=-2459.675025 DG = 23.1 |
| 10.14469/hpc/6413 | Addn/elim alternative to frag, TS2: addition to carbonyl, full system CF2 Def2-TZVPP G = -2618.964848 DG = 29.9 |
| 10.14469/hpc/6432 | Calculations for Fluoro analogues |
| 10.14469/hpc/6332 | Fragmentation, fullest model + OCNBz reactant Def2-TZVPP G=-2459.711905 |
| 10.14469/hpc/6542 | Addn/elim alternative to frag, TS1: addition to NCO, full system Def2-TZVPP G = -2459.682473 |
| 10.14469/hpc/6435 | Addn/elim alternative to frag, TS2: addition to carbonyl, full system Def2-TZVPP G = -2459.669396 |
| 10.14469/hpc/6555 | Addn/elim alternative to frag TS3 => Product Def2-TZVPP G = -2459.739883 |
| 10.14469/hpc/6287 | FAIR Data Table. Pyrimidine nucleosides syntheses by late-stage base heterocyclization reactions. |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.1021/acs.orglett.2c03152 | Published article |