Kinetic isotope effects for the ionisation of 5- and 6-substituted 1,3-dimethyl indolinones.
DOI: 10.14469/hpc/208 Metadata
Created: 2016-01-14 08:41
Last modified: 2019-03-29 09:40
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Kinetic isotope effects for the ionisation of 5- and 6-substituted 1,3-dimethyl indolinones computed for a 3H2O.NaOH model at the B3LYP+D3/Def2-TZVPD/SCRF=water level
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| 6-amino-1,3-dimethylindolinone.cdx | 2KB | chemical/x-cdx | chemical structure |
| 5-amino-1,3-dimethylindolinone.cdx | 2KB | chemical/x-cdx | chemical structure |
| isotope.dat | 52KB | application/octet-stream | Input for Kinisot |
| isotope.out | 71KB | application/octet-stream | Output from kinisot |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/200 | Mechanism and kinetic isotope effects for the ionisation of indolinones. |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/spiral/20860 | PhD Thesis. Hydrogen transfer rections of indoles. |
| References | 10.5281/zenodo.19272 | Kinisot program |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C10H12N2O/c1-6-8-4-3-7(11)5-9(8)12(2)10(6)13/h3-6H,11H2,1-2H3/t6-/m1/s1 |
| inchi | InChI=1S/C10H12N2O/c1-6-8-5-7(11)3-4-9(8)12(2)10(6)13/h3-6H,11H2,1-2H3/t6-/m1/s1 |
| inchikey | UDTLJLKDSHUMOQ-ZCFIWIBFSA-N |
| inchikey | IDHLMQKXCJVAMA-ZCFIWIBFSA-N |