3Br2 + 2,4,6-tributylbenzene
DOI: 10.14469/hpc/4839 Metadata
Created: 2018-12-10 10:43
Last modified: 2019-01-13 08:02
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 calculations
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/4748 | Elevated Reaction Order of 1,3,5-tri-tert-butylbenzene Bromination as Evidence of a Clustered Polybromide Transition State: a Combined Kinetic and Computational Study |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/4774 | 3Br2 + 2,4,6-tributylbenzene in CCl4, loss of tBu TS3, ÎG= -16149.100670 |
| 10.14469/hpc/4776 | 3Br2 + 2,4,6-tributylbenzene in CCl4, TS2, ÎG= -16149.109823 ÎÎG=18.0 |
| 10.14469/hpc/4750 | 3Br2 + 2,4,6-tributylbenzene in CCl4, Product of H substitution = III. ÎG= -16149.128876 |
| 10.14469/hpc/4773 | 3Br2 + 2,4,6-tributylbenzene in CCl4, wheland intermediate, WI-I, alt ÎG = -16149.131919 |
| 10.14469/hpc/4897 | 3Br2 + 2,4,6-tributylbenzene in CCl4, loss of tBu Product II, ÎG = -16149.154217 |
| 10.14469/hpc/4899 | 3Br2 + 2,4,6-tributylbenzene in CCl4, Reactant I, ÎG = -16149.138542 |
| 10.14469/hpc/4775 | 3Br2 + 2,4,6-tributylbenzene in CCl4, wheland intermediate, WI-I, ÎG = -16149.132266 |
| 10.14469/hpc/4831 | 3Br2 + 2,4,6-tributylbenzene in CCl4, Reactant I (alt) ÎG = -16149.136153 |
| 10.14469/hpc/4917 | 3Br2 + 2,4,6-tributylbenzene in CCl4, TS1, Reaction path along C-Br bond, 2.21-2.05 |
| 10.14469/hpc/4898 | 3Br2 + 2,4,6-tributylbenzene in CCl4, loss of tBu Product II, Ion-pair precursor , ÎG = -16149.141220 |
| 10.14469/hpc/4932 | 3Br2 + 2,4,6-tributylbenzene in CCl4, WI-II GD3BJ Def2-TZVPP -16149.114535 |
| 10.14469/hpc/4944 | 3Br2 + 2,4,6-tributylbenzene in CCl4, WI-III after 1,2 shift, GD3BJ Def2-TZVPP -16149.118826 |