5Br2 + 2,4,6-tributylbenzene
DOI: 10.14469/hpc/4838 Metadata
Created: 2018-12-10 10:42
Last modified: 2019-01-27 12:51
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/4840 | 5Br2 + 2,4,6-tributylbenzene in CCl4, loss of tBu Product II, Ion-pair ÎG = -26445.916578 |
| 10.14469/hpc/4900 | 5Br2 + 2,4,6-tributylbenzene in CCl4, loss of tBu Product C-Br, II. ÎG = -26445.919196 |
| 10.14469/hpc/4905 | 5Br2 + 2,4,6-tributylbenzene in CCl4, Product III, ÎG = -26445.892488 |
| 10.14469/hpc/4834 | 5Br2 + 2,4,6-tributylbenzene in CCl4, Reactant I, ÎG = -26445.899358 |
| 10.14469/hpc/4771 | 5Br2 + 2,4,6-tributylbenzene in CCl4, TS2 ÎG = -26445.876769 |
| 10.14469/hpc/4772 | 5Br2 + 2,4,6-tributylbenzene in CCl4, TS3 ÎG = -26445.878918 |
| 10.14469/hpc/4912 | 5Br2 + 2,4,6-tributylbenzene in CCl4, TS1, ÎG = -26445.894436 ÎÎG = 3.1 |
| 10.14469/hpc/4915 | 5Br2 + 2,4,6-tributylbenzene in CCl4, TS3, ÎG = -26445.878918 |
| 10.14469/hpc/4841 | 5Br2 + 2,4,6-tributylbenzene in CCl4, wheland Intermediate WI-I alt, CH equatorial ÎG =-26445.897326 |
| 10.14469/hpc/4947 | 5Br2 + 2,4,6-tributylbenzene in CCl4, WI-III after 1,2 shift, GD3BJ Def2-TZVPP -26445.889497 |
| 10.14469/hpc/4933 | 5Br2 + 2,4,6-tributylbenzene in CCl4, TS5, proton removal after 1,2 H shift Def-TZVPP -26445.873406 |
| 10.14469/hpc/4942 | 5Br2 + 2,4,6-tributylbenzene in CCl4, wheland Intermediate WI-II ΔG = -26445.884641 |
| 10.14469/hpc/4911 | 5Br2 + 2,4,6-tributylbenzene in CCl4, Wheland Intrmediate WI-I, CH axial, ΔG = -26445.868438 |
| 10.14469/hpc/4835 | 5Br2 + 2,4,6-tributylbenzene in CCl4, Wheland intermediate WI-I, CH equatorial, ΔG = -26445.903721 |