5-nitro-1,3-dimethyl-indolin-2-one
DOI: 10.14469/hpc/205 Metadata
Created: 2016-01-13 10:09
Last modified: 2019-02-05 16:48
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Co-author: Matthew Harvey
Description
Calculation of kinetic isotope effects for the deprotonation reaction using 4H2O + NaOH as a model and the B3LYP+D3/Def2-TZVPP/SCRF=water quantum model.
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| 5-nitro-1,3-dimethylindolinone.cdx | 2KB | chemical/x-cdx | Chemical structure |
| 5-nitro-dimethylindolinone-react.log | 339KB | chemical/x-gaussian-log | reactant and transition state geometries |
| 5-nitro-dimethylindolinone-TS.log | 1MB | chemical/x-gaussian-log | reactant and transition state geometries |
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/ch/191800 | 5-nitro indolinone + 4H2O + NaOH reactant |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C10H10N2O3/c1-6-8-5-7(12(14)15)3-4-9(8)11(2)10(6)13/h3-6H,1-2H3/t6-/m1/s1 |
| inchi | InChI=1S/C10H10N2O3.Na.5H2O/c1-6-8-5-7(12(14)15)3-4-9(8)11(2)10(6)13;;;;;;/h3-6H,1-2H3;;5*1H2/q;+1;;;;;/p-1/t6-;;;;;;/m1....../s1 |
| inchikey | JPAYCSQRGOZTJP-ZCFIWIBFSA-N |
| inchikey | YCWQSCKZISCVOX-KGSJKMRISA-M |