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In Situ Calculation of the Rotation Barriers of the Methyl Groups of Tribromomesitylene Crystals: Theory Meets Experiment

The computation of the rotation barriers of the methyl groups (Me) of tribromomesitylene (TBM) crystals has been carried out. Experimentally, the barriers of the three Me groups of TBM are found to be high and different. These groups do not experience the same hindering environment in the crystal st...

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Sparad:
Huvudupphov: Anissa Amar, Soria Zeroual, Xavier Rocquefelte, Abdou Boucekkine
Materialtyp: Artigo
Språk:Inglês
Utgiven: MDPI AG 2024-06-01
Serie:Crystals
Ämnen:
methyl rotation barriers
tribromomesitylene
ONIOM calculations
DFT
Länkar:https://www.mdpi.com/2073-4352/14/6/563
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