A mechanistic insight into the boron-catalysed direct amidation reaction. Computational data for catalytic cycles.

DOI: 10.14469/hpc/2658 Metadata

Created: 2017-06-12 14:45

Last modified: 2018-01-20 09:12

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Computational data obtained using Gaussian 09. Rev E.01 and Gaussian 16, Rev A.03 (see http://gaussian.com/products/ ). To view any individual entry, download either the .fchk file or the .log file and open with compatible display program such as Gaussview 5 or 6 or Avogadro 1 (see http://avogadro.cc ) or any text editor (for the .log file). To inspect the initial job parameters, download the input file and view in e.g. a Text editor or appropriate program such as Gaussview, Avogadro, etc.

Member of collection / collaboration

DOIDescription
10.14469/hpc/1620 A mechanistic insight into the boron-catalysed direct amidation reaction

Members

DOIDescription
10.14469/hpc/1854 A mechanistic insight into the boron-catalysed direct amidation reaction. Computational data for one amine cycle.
10.14469/hpc/3436 A mechanistic insight into the boron-catalysed direct amidation reaction. Computational data for one amine cycle + D3BJ Dispersion.
10.14469/hpc/1622 A mechanistic insight into the boron-catalysed direct amidation reaction. Computational data for two amine cycle.
10.14469/hpc/1621 A mechanistic insight into the boron-catalysed direct amidation reaction. Computational data for three amine cycle.
10.14469/hpc/1758 A mechanistic insight into the boron-catalysed direct amidation reaction. Computational data for four amine cycle.
10.14469/hpc/3143 A mechanistic insight into the boron-catalysed direct amidation reaction. Computational data for catalysts having only one boron atom.
10.14469/hpc/3188 A mechanistic insight into the boron-catalysed direct amidation reaction. Computational data for one amine cycle with additional amine forming B-N-B bridge to replace B-O-B bridge.
10.14469/hpc/3503 A mechanistic insight into the boron-catalysed direct amidation reaction. Phenyl substituents. Computational data for one amine cycle with additional amine forming B-N-B bridge to replace B-O-B bridge.

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