DFT coordinate files for reactions with 2d
DOI: 10.14469/hpc/6516 Metadata
Created: 2019-12-20 13:20
Last modified: 2019-12-21 13:16
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
XYZ coordinate files for hydrodefluorination-fluoroallylation reactions with carbonyls for 2d. Functional - B3LYP
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| 2d_B3LYP.xyz | 31KB | chemical/x-xyz |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/6512 | Defluoroalkylation of Vinylic sp3 C–F Bonds of Industrially Relevant Hydrofluoroolefins |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C23H35BF3N/c1-14(2)16-10-9-11-17(15(3)4)20(16)28-21(24-18(25)12-19(26)27)22(5,6)13-23(28,7)8/h9-12,14-15,18H,13,24H2,1-8H3/t18-/m1/s1 |
| inchikey | FMTKAOYWCZIXFG-GOSISDBHSA-N |