FAIR Data Finding aid for computations relating to Borate-Catalysed Direct Amidation Reactions of Coordinating Substrates. Thermochemical and NMR data
DOI: 10.14469/hpc/13825 Metadata
Created: 2024-02-13 13:51
Last modified: 2025-01-28 16:05
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Free energies for the equilibrium complexation of boronic acids with 2-aminopyridine and other amines and non-covalent interaction (NCI) isosurfaces for complexes. The load times for the latter may take a few tens of seconds.
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Files
| Filename | Size | Type | Description |
|---|---|---|---|
| resolve-doi.js | 10KB | application/javascript | DOI Resolver |
| table.css | 1KB | text/css | Stylesheet |
| aminopyridine-iso.xyz | 2KB | chemical/x-xyz | XYZ Coordinate file |
| aniline.xyz | 2KB | chemical/x-xyz | XYZ Coordinate file |
| aminopyridine.xyz | 2KB | chemical/x-xyz | XYZ Coordinate file |
| benzylamine.xyz | 2KB | chemical/x-xyz | XYZ Coordinate file |
| aminopyridine-iso.jvxl | 576KB | chemical/x-jvxl | JVXL isosurface file |
| aniline.jvxl | 579KB | chemical/x-jvxl | JVXL isosurface file |
| aminopyridine.jvxl | 578KB | chemical/x-jvxl | JVXL isosurface file |
| benzylamine.jvxl | 608KB | chemical/x-jvxl | JVXL isosurface file |
| index.html | 3KB | text/html | Root document, V1 |
| index.html | 5KB | text/html | Root document, V2 |
| index.html | 8KB | text/html | Root document, V3 |
| aminopyridine-chloroform.xyz | 2KB | chemical/x-xyz | XYZ Coordinate file |
| aminopyridine-chloroform.jvxl | 579KB | chemical/x-jvxl | JVXL isosurface file |
| aminopyridine.cub | 570MB | chemical/x-gaussian-cube | Total density Cube file |
| aminopyridine-chloroform.cub | 572MB | chemical/x-gaussian-cube | Total density Cube file |
| Benzylamine.cub | 537MB | chemical/x-gaussian-cube | Total density Cube file |
| aniline.cub | 629MB | chemical/x-gaussian-cube | Total density Cube file |
| aminopyridine-iso.cub | 581MB | chemical/x-gaussian-cube | Total density Cube file |
| aniline-chloroform.xyz | 2KB | chemical/x-xyz | XYZ Coordinate file |
| aniline-chloroform.jvxl | 579KB | chemical/x-jvxl | JVXL isosurface file |
| benzylamine-chloroform.jvxl | 608KB | chemical/x-jvxl | JVXL isosurface file |
| benzylamine-chloroform.xyz | 2KB | chemical/x-xyz | XYZ Coordinate file |
| index.html | 8KB | text/html | Root document, V4 |
| aminopyridine-iso-chloroform.jvxl | 576KB | chemical/x-jvxl | JVXL isosurface file |
| aminopyridine-iso-chloroform.xyz | 2KB | chemical/x-xyz | XYZ Coordinate file |
| aminopyridine-iso-chloroform.cub | 584MB | chemical/x-gaussian-cube | Total density Cube file |
| index.html | 8KB | text/html | Root document, V5 |
| benzylamine-chloroform.cub | 535MB | chemical/x-gaussian-cube | Total density Cube file |
| aniline-chloroform.cub | 629MB | chemical/x-gaussian-cube | Total density Cube file |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/14634 | Borate-Catalysed Direct Amidation Reactions of Coordinating Substrates. Computational data |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.5281/zenodo.14738481 | Calculated Magnetic iaotropic shieldings, for CFCl3 wB97XD/aug-cc-pvdx propyl ethanoate as solvent |
| References | 10.5281/zenodo.14738530 | Calculated Magnetic iaotropic shieldings, for 3,4,5-trifluoro-triphenoxylboroxine + 2-amino pyridine via amino N NMR wB97XD/aug-cc-pvdz propylethanoate , B: 2.8 and 18.3 F -168 - -171 p, -133 - -137 m |
| References | 10.5281/zenodo.14738542 | Calculated Magnetic iaotropic shieldings, 3,4,5-trifluoro triphenoxyborate + 2-aminopyridine via amino group wB97XD/aug-cc-pvdz propylethanoate, NMR 2.8 |
| References | 10.5281/zenodo.14738546 | Calculated Magnetic iaotropic shieldings for 3,45-trifluoro-triphenoxylboroxine + 2-amino pyridine via N-Py,in propylethanoate wB97XD/aug-cc-pvdz NMR 3.5,, 18.1 |
| References | 10.5281/zenodo.14741276 | Calculated Magnetic iaotropic shieldings, BF3.OEt2 in propylethanoate. wB97XD/aug-cc-pvdz. |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C23H18B3Cl3N2O3/c27-20-12-4-1-9-17(20)24-32-25(18-10-2-5-13-21(18)28)34-26(33-24,19-11-3-6-14-22(19)29)31-16-8-7-15-23(31)30/h1-16H,30H2 |
| inchi | InChI=1S/C25H21B3Cl3NO3/c29-23-15-7-4-12-20(23)26-33-27(21-13-5-8-16-24(21)30)35-28(34-26,22-14-6-9-17-25(22)31)32-18-19-10-2-1-3-11-19/h1-17H,18,32H2 |
| inchi | InChI=1S/C23H18B3Cl3N2O3/c27-20-12-4-1-9-17(20)24-32-25(18-10-2-5-13-21(18)28)34-26(33-24,19-11-3-6-14-22(19)29)31-16-8-7-15-23(31)30/h1-16H,30H2 |
| inchi | InChI=1S/C24H19B3Cl3NO3/c28-22-15-7-4-12-19(22)25-32-26(20-13-5-8-16-23(20)29)34-27(33-25,21-14-6-9-17-24(21)30)31-18-10-2-1-3-11-18/h1-17H,31H2 |
| inchi | InChI=1S/C25H21B3Cl3NO3/c29-23-15-7-4-12-20(23)26-33-27(21-13-5-8-16-24(21)30)35-28(34-26,22-14-6-9-17-25(22)31)32-18-19-10-2-1-3-11-19/h1-17H,18,32H2 |
| inchi | InChI=1S/C23H18B3Cl3N2O3/c27-20-12-4-1-9-17(20)24-32-25(18-10-2-5-13-21(18)28)34-26(33-24,19-11-3-6-14-22(19)29)31-16-8-7-15-23(31)30/h1-16H,30H2 |
| inchi | InChI=1S/C24H19B3Cl3NO3/c28-22-15-7-4-12-19(22)25-32-26(20-13-5-8-16-23(20)29)34-27(33-25,21-14-6-9-17-24(21)30)31-18-10-2-1-3-11-18/h1-17H,31H2 |
| inchi | InChI=1S/C23H18B3Cl3N2O3/c27-20-12-4-1-9-17(20)24-32-25(18-10-2-5-13-21(18)28)34-26(33-24,19-11-3-6-14-22(19)29)31-16-8-7-15-23(31)30/h1-16H,30H2 |
| inchi | InChI=1S/C24H19B3Cl3NO3/c28-22-15-7-4-12-19(22)25-32-26(20-13-5-8-16-23(20)29)34-27(33-25,21-14-6-9-17-24(21)30)31-18-10-2-1-3-11-18/h1-17H,31H2 |
| inchikey | YZIIYXJKZUTPAM-UHFFFAOYSA-N |
| inchikey | QNMKNQDTWJPYAX-UHFFFAOYSA-N |
| inchikey | FBSXPBDVOSORDF-UHFFFAOYSA-N |
| inchikey | YZIIYXJKZUTPAM-UHFFFAOYSA-N |
| inchikey | QNMKNQDTWJPYAX-UHFFFAOYSA-N |
| inchikey | FBSXPBDVOSORDF-UHFFFAOYSA-N |
| inchikey | QNMKNQDTWJPYAX-UHFFFAOYSA-N |
| inchikey | FBSXPBDVOSORDF-UHFFFAOYSA-N |
| NMR_Nucleus | 19F |
| NMR_Nucleus | 11B |