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.
Author(s): 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.
Publication 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
InChIKey=ARKRYDPEYUITNP-UHFFFAOYSA-N
Computational Chemistry
Organic Chemistry
Appears in Collections:Faculty of Natural Sciences - Research Data



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