A mechanistic insight into the boron-catalysed direct amidation reaction. Computational data for two amine cycle.

DOI: 10.14469/hpc/1622 Metadata

Created: 2016-09-17 11:22

Last modified: 2019-02-05 16:48

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Co-author: Andrew Whiting
Co-author: Tom Sheppard

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 two amine cycle.

Files

FilenameSizeTypeDescription
Figure17.cdxml 50KB chemical/x-cdxml Figure 17. Chemdraw fie.
Figure17.cdxml 50KB chemical/x-cdxml Figure 17. Chemdraw fie.

Member of collection / collaboration

DOIDescription
10.14469/hpc/2658 A mechanistic insight into the boron-catalysed direct amidation reaction. Computational data for catalytic cycles.

Members

DOIDescription
10.14469/hpc/1318 TI1, -701.126109 (9.9) 10.14469/hpc/1318
10.14469/hpc/1580 TS1 -701.120148 (13.7) 10.14469/hpc/1580
10.14469/hpc/1578 TI2, -701.127274 (9.2) 10.14469/hpc/1578
10.14469/hpc/1613 TS2 -701.103929 (23.8) 10.14469/hpc/1613
10.14469/hpc/1527 TI3, -701.101727 (25.2) 10.14469/hpc/1527
10.14469/hpc/1577 TS3, PT -701.102368 (24.8) 10.14469/hpc/1577
10.14469/hpc/1528 TI4, -701.121091 (13.1) 10.14469/hpc/1528
10.14469/hpc/1532 Product -701.177486 (-22.3) 10.14469/hpc/1532
10.14469/hpc/1558 Product 1st cycle -777.635751 (0.0) 10.14469/hpc/1558
10.14469/hpc/1576 Reactant 2nd cycle -777.609492 (+16.5) 10.14469/hpc/1576
10.14469/hpc/1604 Separate reactants -854.114748 (-25.4) 10.14469/hpc/1604
10.14469/hpc/1612 Reactant + 2 H2O -854.074198 (0.0) 10.14469/hpc/1612
10.14469/hpc/1317 Reactant -701.141933 (0.0) 10.14469/hpc/1317, 10.14469/ch/195338

Associated DOIs

Current dataset ...DOIDescription
References 10.14469/ch/195338 Reactant

Subject Keywords

KeywordValue
inchikey PMPVIKIVABFJJI-UHFFFAOYSA-N

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