PhB(OH)2 + benzylamine cyclic boroxine catalyst, G = -1649.667644 (Reactants -1,649.677015) DG = +5.88, +7.44 wrt o-Cl.
DOI: 10.14469/hpc/15086 Metadata
Created: 2025-03-29 19:22
Last modified: 2025-04-10 15:40
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| cyclic-trimer-cis-benzylamine.gjf | 4KB | chemical/x-gaussian-input | Gaussian input file |
| cyclic-trimer-cis-benzylamine.log | 873KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 118MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 0 | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 201MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/14988 | Catalytic amidation: Thermodynamics of boroxine formation |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1649.667643 |
| inchi | InChI=1S/C18H15B3O3.2C7H9N/c1-4-10-16(11-5-1)19-22-20(17-12-6-2-7-13-17)24-21(23-19)18-14-8-3-9-15-18;2*8-6-7-4-2-1-3-5-7/h1-15H;2*1-5H,6,8H2 |
| inchikey | IAQODYPGZWHAPN-UHFFFAOYSA-N |