FAIR Data table. 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

3D: Show Hide Print

FAIR Data table. Calculated properties for the reaction between 1,3,5-tri-tert-butylbenzene and bromine^a
Species^b	3Br₂^c	5Br₂^c
I	0.0^d [4.4]^e	0.0 [5.4]
TS1	-^f	3.1 [15.3]
WI-I	3.9 [12.9]	-2.7 [16.2]
TS2	18.0 [12.6]	14.2 [12.5]
III	6.1 [4.7]	4.3 [4.8]
WI-II	15.1 [14.6]	9.2 [18.1]
WI-III	12.4 [12.3]	6.2 [13.8]
TS3	23.8 [23.4]	12.8 [20.0]
II (ion pair)	-1.7 [14.4]	-10.8 [10.1]
II	-9.8 [7.1]	-12.4 [6.7]
^aThe overall data collection is available at DOI: 10.14469/hpc/4748. This FAIR table has DOI: 10.14469/hpc/4948. ^bScheme 3. Invoke hyperlink to load coordinates from data repository for display in the 3D window. ^cInvoke hyperlinks to search for all species with the associated free energy. ^dRelative free energy, ΔΔG₂₉₈. ^eDipole moment, Debye. ^fNot located.

Scheme 3.