TS7: o-Cl-Ph-B 3B + 3A, - Def2-TZVPP, G = -4197.420841, DG = 26.6 (lowest acyclic) Reactant for KIE with no C-N complex freq
DOI: 10.14469/hpc/15064 Metadata
Created: 2025-03-24 14:10
Last modified: 2025-05-14 14:22
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| acyclic-reactant.gjf | 7KB | chemical/x-gaussian-input | Gaussian input file |
| acyclic-reactant.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 340MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 0 | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 570MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/14987 | Catalytic amidation: Three boron + three amine, acyclic catalyst |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/hpc/12472 | TS |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -4197.449893 |
| inchi | InChI=1S/C39H36B3Cl3N2O5.C7H9N.C7H6O2/c43-36-25-13-10-22-33(36)40(49)51-42(35-24-12-15-27-38(35)45,47-29-31-18-6-2-7-19-31)52-41(34-23-11-14-26-37(34)44,46-28-30-16-4-1-5-17-30)50-39(48)32-20-8-3-9-21-32;8-6-7-4-2-1-3-5-7;8-7(9)6-4-2-1-3-5-6/h1-27,49H,28-29,46-47H2;1-5H,6,8H2;1-5H,(H,8,9) |
| inchikey | ZMAXWOLCYHZZGR-UHFFFAOYSA-N |