A mechanistic insight into the boron-catalysed direct amidation reaction. Computational data for one amine cycle.
DOI: 10.14469/hpc/1854 Metadata
Created: 2016-10-31 11:49
Last modified: 2021-04-21 09:26
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Computational data for catalytic cycles for amidation of a carboxylic acid using boron catalysts obtained using the Gaussian09, rev D.01 and E.01. The one amine cycle.
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| Figure16.cdxml | 39KB | chemical/x-cdxml | Original Figure 9. ChemDraw file |
| Figure9.cdxml | 62KB | chemical/x-cdxml | New Figure 9. ChemDraw file |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/2658 | A mechanistic insight into the boron-catalysed direct amidation reaction. Computational data for catalytic cycles. |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/3277 | TS1 N-C formation -987.126245 (+15.7) 10.14469/hpc/3277 IRC: 10.14469/hpc/3281 |
| 10.14469/hpc/3179 | A mechanistic insight into the boron-catalysed direct amidation reaction. Supplemental Computational data for one amine cycle. |
| 10.14469/hpc/1899 | Product -987.150773 (+0.3) 10.14469/hpc/1899 |
| 10.14469/hpc/1949 | TI3 -987.127876 (+14.6) 10.14469/hpc/1949 |
| 10.14469/hpc/1907 | TS2 -987.122037 (+18.3) 10.14469/hpc/1905 IRC 10.14469/hpc/1907 |
| 10.14469/hpc/1885 | TI2 -987.126766 (+15.3) 10.14469/hpc/1885 |
| 10.14469/hpc/1883 | TS1 PT -987.115233 (+22.6) 10.14469/hpc/1877 IRC: 10.14469/hpc/1883 IRC 10.14469/hpc/1901 |
| 10.14469/hpc/1879 | TI1 -987.127707 (+14.7) 10.14469/hpc/1879 |
| 10.14469/hpc/1915 | TI1 + 3H2O -1216.541529 (+3.1) 10.14469/hpc/1915 |
| 10.14469/hpc/1904 | Dimer + 3H2O -1216.531403 (+9.4) 10.14469/hpc/1904 |
| 10.14469/hpc/1910 | Reactant 1st cycle -987.151206 (0.0) 10.14469/hpc/1910 |
| 10.14469/hpc/1903 | Separate reactants -1216.546402 (0.0) 10.14469/hpc/1903 |
| 10.14469/hpc/1955 | Reactant 2nd cycle + H2O -1083.017918 (-4.2) 10.14469/hpc/1955 |
| 10.14469/hpc/1855 | TI2 -987.126766 (+15.3) 10.14469/hpc/1885 |
| 10.14469/hpc/1948 | TS3 C-O cleavage -987.113941(+23.4) 10.14469/hpc/1916 IRC 10.14469/hpc/1948, from TS to product |
| 10.14469/hpc/3281 | TS1 N-C formation, -987.126245 (+15.7) 10.14469/hpc/3277 IRC: 10.14469/hpc/3281 |
| 10.14469/hpc/1901 | TS2 PT -987.115233 (+22.6) 10.14469/hpc/1877 IRC: 10.14469/hpc/1883 IRC 10.14469/hpc/1901 |
| 10.14469/hpc/1905 | TS3 -987.122037 (+18.3) 10.14469/hpc/1905 IRC 10.14469/hpc/1907 |
| 10.14469/hpc/1877 | TS2 PT -987.115233 (+22.6) 10.14469/hpc/1877 IRC: 10.14469/hpc/1883 IRC 10.14469/hpc/1901 |
| 10.14469/hpc/3293 | Reactant 1st cycle -987.151263 (0.0) 10.14469/hpc/3293, dispersion "isomer" from end point of IRC. |
| 10.14469/hpc/1916 | TS4, C-O cleavage -987.113941(+23.4) 10.14469/hpc/1916 IRC 10.14469/hpc/1948 |
| 10.14469/hpc/1954 | Product + MeNH2 -1083.011253 (0.0) 10.14469/hpc/1954 |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/hpc/3436 | A mechanistic insight into the boron-catalysed direct amidation reaction. Computational data for one amine cycle. D3BJ Dispersion |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/CH5BO2.CH4/c1-2(3)4;/h3-4H,1H3;1H4 |
| inchikey | LHFRIMYKLJDJKF-UHFFFAOYSA-N |
| inchikey | OMKRQGLBUMYUCJ-UHFFFAOYSA-N |