NBO Analyses
DOI: 10.14469/hpc/6305 Metadata
Created: 2019-11-17 07:12
Last modified: 2019-11-17 07:19
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Co-author: Elfie Cavalli
Description
Calculations for the mechanism of reaction of Meldrum's acid adduct and benzyl isocyanate.
Embargo
Access code: ngkd-rtqt
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/6268 | Calculations for Pyrimidine nucleoside syntheses by late-stage base heterocyclization reactions. |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/6302 | Addn/elim alternative to frag, TS1: addition to NCO, full system G=-2457.044039 DG = 15.3 NBO |
| 10.14469/hpc/6300 | Addn/elim alternative to frag TS3, C-O cleavage full system G=-2457.034374 DG = 21.4 NBO |
| 10.14469/hpc/6298 | Addn/elim alternative to frag, TS1: addition to NCO, full system CF2 G=-2616.138859 DG=17.5 DDG = +2.2 NBO |
| 10.14469/hpc/6296 | Addn/elim alternative to frag TS3, C-O cleavage full system CF2 G=-2616.127132 DG=24.9 (rds) Rate decrease, 369 NBO |
| 10.14469/hpc/6303 | Fragmentation, fullest model + OCNBz reactant G=-2457.068475 NBO |
| 10.14469/hpc/6301 | Addn/elim alternative to frag, TS2: addition to carbonyl, full system G=-2457.033715 DG = 21.8 (rds) NBO |
| 10.14469/hpc/6299 | Fragmentation, fullest model reactant CF2 G=-2616.166778 NBO |
| 10.14469/hpc/6297 | Addn/elim alternative to frag, TS2: addition to carbonyl, full system CF2 DG = -2616.129276 DG = 23.5 DDG = 1.7 NBO |