Catalytic amidation: FAIR data table
DOI: 10.14469/hpc/15016 Metadata
Created: 2025-03-01 04:56
Last modified: 2025-04-16 11:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Transition states for Transition State models for catalytic Amidation
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Files
| Filename | Size | Type | Description |
|---|---|---|---|
| table.css | 1KB | text/css | Stylesheet |
| resolve-doi.js | 10KB | application/javascript | DOI resolver |
| index.html | 13KB | text/html | Root document, V1 |
| index.html | 14KB | text/html | Root document, V2 |
| TS7.jvxl | 1MB | chemical/x-jvxl | NCI analysis for 3B3A Acyclic model |
| TS7.xyz | 5KB | chemical/x-xyz | NCI analysis for 3B3A Acyclic model |
| TS7-26.9.jvxl | 1MB | chemical/x-jvxl | NCI analysis for cyclic TS |
| TS7-26.9.xyz | 5KB | chemical/x-xyz | NCI analysis for cyclic TS |
| index.html | 14KB | text/html | Root document, V3 |
| index.html | 14KB | text/html | Root document, V4 |
| index.html | 14KB | text/html | Root document, V5 |
| index.html | 15KB | text/html | Root document, V6 |
| index.html | 18KB | text/html | Root document, V7 |
| acyclic-wB97XD.jvxl | 1MB | chemical/x-jvxl | NCI analysis for cyclic TS using wB97XD |
| acyclic-wB97XD.xyz | 5KB | chemical/x-xyz | NCI analysis for 3B3A Acyclic model using wB97XD |
| index.html | 18KB | text/html | Root document, V8 |
| C=O...o-carbon.jpg | 404KB | image/jpeg | Crystal structure search for C=O...phenyl interactions via ortho carbon |
| TS-26.9.jvxl | 1MB | chemical/x-jvxl | NCI analysis for cyclic TS with Cl...HO hydrogen bond |
| TS-26.9.xyz | 5KB | chemical/x-xyz | NCI analysis for cyclic TS with Cl...HO hydrogen bond |
| index.html | 20KB | text/html | Root document, V9 |
| index.html | 21KB | text/html | Root document, V10 |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/11903 | An exploration of the mechanism of the amidation reaction using ArB(OH)2 catalysts |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C32H32B3Cl3N2O4.C14H14NO.C7H5O2/c36-30-20-10-7-17-27(30)33(41)43-35(29-19-9-12-22-32(29)38,40-24-26-15-5-2-6-16-26)44-34(42,28-18-8-11-21-31(28)37)39-23-25-13-3-1-4-14-25;16-14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12;8-7(9)6-4-2-1-3-5-6/h1-22,41-42H,23-24,39-40H2;1-10H,11,15H2;1-5H |
| inchikey | CHHFIDNCYYAVNG-UHFFFAOYSA-N |