The "White City Trio": Computed mechanistic pathways for the formation of an amide from an acid and an amine in non-polar solution (updated).
DOI: 10.14469/hpc/4598 Metadata
Created: 2018-08-04 07:13
Last modified: 2019-02-05 16:48
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Computed mechanistic pathways using Gaussian 16.
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| isotope.out | 19KB | application/octet-stream | KIE output from program KINISOT |
| isotope.dat | 13KB | application/octet-stream | KIE input for program KINISOT |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/177 | Computation data for Henry Rzepa's blog |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/4593 | The White City Reactants , ionized Ci symmetry -649.737562 |
| 10.14469/hpc/4600 | The White City product, non-ionic -649.732394 |
| 10.14469/hpc/4590 | The White City TS2 with extra amine and amine as PT agent -649.706042 |
| 10.14469/hpc/4596 | The White City TS3, acid as PT agent with passive amine IRC |
| 10.14469/hpc/4588 | The White City TS1 with extra amine -649.702436 |
| 10.14469/hpc/4594 | The White City Reactants , not ionized -649.715945 |
| 10.14469/hpc/4607 | The White City TS2 with extra amine and acid as PT agent, Product of IRC => TI2 -649.711481 |
| 10.14469/hpc/4589 | The White City TS2 with extra amine and amine as PT agent -649.706042 IRC |
| 10.14469/hpc/4599 | The White City product, ionic -649.741246 |
| 10.14469/hpc/4611 | The White City TS3, isomer 3, amine as PT agent with passive acid , Def2-TZVPPD -649.784777 30.5 |
| 10.14469/hpc/4587 | The White City TS3, acid as PT agent with passive amine G=-649.689910 |
| 10.14469/hpc/4610 | The White City, reactant, half-ionic -649.725635 |
| 10.14469/hpc/4595 | The White City TS3, isomer 3, amine as PT agent with passive acid IRC |
| 10.14469/hpc/4586 | The White City TS, isomer 3, acid as PT agent with passive amine |
| 10.14469/hpc/4597 | The White City TS3, isomer 3, amine as PT agent with passive acid -649.691918 15.1/28.6 |
| 10.14469/hpc/4609 | The White City TS1 with extra amine -649.702436, amine as PT -649.702307 |
| 10.14469/hpc/4592 | The White City TS2 with extra amine and acid as PT agent -649.713027 |
| 10.14469/hpc/4606 | The White City TS3, amine as PT agent with passive acid, Product of IRC = non-ionic product -649.732417 |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.5281/zenodo.19272 | Program KINSOT |