DFT Results
DOI: 10.14469/hpc/14924 Metadata
Created: 2025-01-28 16:52
Last modified: 2025-02-04 15:41
License: Creative Commons: Attribution + Non Commercial 4.0
Funding: (none given)
Description
Gaussian, and MOL files for (R)-4-(((1R,2R)-2-bromocyclohexyl)oxy)-2,6-di(phenanthren-9-yl)dinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepine 4-oxide (3a) rotational isomers
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| Input for Rotamer 1.gjf | 11KB | chemical/x-gaussian-input | Input for Rotamer 1 |
| Rotamer 1.fchk | 48MB | chemical/x-gaussian-checkpoint | FCHK file for Rotamer 1 |
| Rotamer 1.mol | 9KB | chemical/x-mdl-molfile | MOL file for Rotamer 1 |
| Input for Rotamer 2.gjf | 11KB | chemical/x-gaussian-input | Input for Rotamer 2 |
| Rotamer 2.fchk | 48MB | chemical/x-gaussian-checkpoint | FCHK file for Rotamer 2 |
| Rotamer 2.mol | 9KB | chemical/x-mdl-molfile | MOL file for Rotamer 2 |
| Input for Rotamer 3.gjf | 11KB | chemical/x-gaussian-input | Input for Rotamer 3 |
| Rotamer 3.fchk | 48MB | chemical/x-gaussian-checkpoint | FCHK file for Rotamer 3 |
| Rotamer 3.mol | 9KB | chemical/x-mdl-molfile | MOL file for Rotamer 3 |
| Input for Rotamer 4.gjf | 11KB | chemical/x-gaussian-input | Input for Rotamer 4 |
| Rotamer 4.fchk | 48MB | chemical/x-gaussian-checkpoint | FCHK file for Rotamer 4 |
| Rotamer 4.mol | 9KB | chemical/x-mdl-molfile | MOL file for Rotamer 4 |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/14708 | Bromophosphatation as a Mode of Chiral Phosphoric Acid Catalyst Deactivation as Elucidated by Kinetic Profiling |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C54H38BrO4P/c55-49-27-13-14-28-50(49)57-60(56)58-53-47(45-29-33-15-1-5-19-37(33)41-23-9-11-25-43(41)45)31-35-17-3-7-21-39(35)51(53)52-40-22-8-4-18-36(40)32-48(54(52)59-60)46-30-34-16-2-6-20-38(34)42-24-10-12-26-44(42)46/h1-12,15-26,29-32,49-50H,13-14,27-28H2/t49-,50-/m1/s1 |
| inchikey | QFQLAXTXLAJRHP-CDKYPKJRSA-N |