10.14469/HPC/4748
Henry Rzepa
0000-0002-8635-8390
Imperial College London
Imperial College London
Imperial College Research Computing Service
Henry Rzepa
0000-0002-8635-8390
Imperial College London
Alexander Genaev
0000-0002-1389-7318
Andrey Shernyukov
0000-0001-7463-7598
Georgy Salnikov
0000-0002-5868-9563
Vyacheslav Shubin
0000-0002-4254-532X
Kinetics and mechanism of concurrent bromo-de-protonation and bromo-de-tert-butylation of 1,3,5-tri-tert-butylbenzene at different bromine concentrations were studied experimentally and theoretically. Both reactions have high order in bromine (experimental kinetic orders ~5 and ~7, respectively). According to quantum chemical calculations, such high reaction orders are caused by participation of clustered polybromide anions Br2n-1â in transition states. Bromo-de-tert-butylation has higher order due to its bigger reaction center demanding clusters of extended size.
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
Imperial College London
2018
2018-10-22 14:03:42.853476
2019-10-14 13:20:43.012459
https://data.hpc.imperial.ac.uk/resolve/?ore=4748
10.1039/C9OB00607A
10.14469/hpc/4838
10.14469/hpc/4839
10.14469/hpc/4869
10.14469/hpc/4906
10.14469/hpc/4948
Creative Commons: Public Domain Dedication 1.0
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