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A computed mechanistic pathway for the formation of an amide from an acid and an amine in non-polar solution.
| Title: | A computed mechanistic pathway for the formation of an amide from an acid and an amine in non-polar solution. |
| Authors: | Rzepa, HS |
| Item Type: | Dataset |
| Abstract: | The mechanistic pathway for the formation of an amide from a primary amine and a carboxylic acid, evaluated using potential energy surfaces computed at the wB97XD/6-311G(d,p) and the B2PLYP+D3/TZVP procedures, with a an applied continuum solvent field for p-xylene. The mechanistic pathway for the formation of an amide from a primary amine and a carboxylic acid, evaluated using potential energy surfaces computed at the wB97XD/6-311G(d,p) and the B2PLYP+D3/TZVP procedures, with a an applied continuum solvent field for p-xylene. The mechanistic pathway for the formation of an amide from a primary amine and a carboxylic acid, evaluated using potential energy surfaces computed at the wB97XD/6-311G(d,p) and the B2PLYP+D3/TZVP procedures, with a an applied continuum solvent field for p-xylene. |
| Issue Date: | 12-Nov-2014 |
| URI: | http://hdl.handle.net/10044/1/30150 |
| DOI: | https://dx.doi.org/10.6084/m9.figshare.1235300.v1 |
| Keywords: | InChIKey=ARKRYDPEYUITNP-UHFFFAOYSA-N Computational Chemistry Organic Chemistry |
| Appears in Collections: | Faculty of Natural Sciences - Research Data |
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