The Willgerodt-Kindler reaction. Completing the Box set.
DOI: 10.14469/hpc/7385 Metadata
Created: 2020-09-06 16:42
Last modified: 2020-09-25 18:25
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 calculations of the mechanism of he Willgerodt reaction
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| Willgerodt-4.svg | 94KB | image/svg+xml | Reaction scheme. |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/177 | Computation data for Henry Rzepa's blog |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/7356 | The Willgerodt-Kindler Reaction: mechanistic reality check 3. |
| 10.14469/hpc/7369 | Willgerodt-Kindler TS8: Int5 to Int4 G = -1338.144023 |
| 10.14469/hpc/7353 | Willgerodt-Kindler TS4 (open) Full + NH3 G = -1338.138833 IRC step=25 |
| 10.14469/hpc/7391 | Willgerodt-Kindler TS10 G = -1338.140926 IRC => Int7 (forward) |
| 10.14469/hpc/7392 | Willgerodt-Kindler TS4 Full + NH3 G = -1338.138833 => Opt G = -1338.137787 |
| 10.14469/hpc/7395 | Willgerodt-Kindler Int7 G = -1338.195979 |
| 10.14469/hpc/7397 | Willgerodt-Kindler TS10 + N-Morpholine as base G = -1569.399427 |
| 10.14469/hpc/7336 | The Willgerodt-Kindler Reaction: mechanistic reality check 2. |
| 10.14469/hpc/7373 | Willgerodt-Kindler Int7 G = -1338.197306 |
| 10.14469/hpc/7388 | Willgerodt-Kindler TS9: IRC forward 35 => Int4 |
| 10.14469/hpc/7393 | Willgerodt-Kindler TS4 Full + NH3 G = -1338.138833 => Opt1 G = -1338.136346 |
| 10.14469/hpc/7294 | The Willgerodt-Kindler Reaction: mechanistic reality check 1. |
| 10.14469/hpc/7382 | Willgerodt-Kindler TS9 G = -1338.141010 |
| 10.14469/hpc/7328 | Willgerodt-Kindler Int5 -1338.145166 DG = 34.2 |
| 10.14469/hpc/7389 | Willgerodt-Kindler TS9: IRC reverse 35 => Int7 |
| 10.14469/hpc/7396 | Willgerodt-Kindler TS10 G = -1338.140926 IRC => Int7 (reverse) |
| 10.14469/hpc/7400 | Willgerodt-Kindler Reactant + N-Morpholine as base G = -1569.452902 |
| 10.14469/hpc/7377 | Willgerodt-Kindler TS10 G = -1338.140926 |
| 10.14469/hpc/7372 | Willgerodt-Kindler TS8: Int5 to Int4 G = -1338.144023 IRC |
| 10.14469/hpc/7417 | Willgerodt-Kindler TS4 + N-Morpholine as base G = -1569.395587 DG = 36.0 |