Código QR (código de barras bidimensional)

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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Principais autores: Anissa Amar, Soria Zeroual, Xavier Rocquefelte, Abdou Boucekkine
Format: Artigo
Sprog:Inglês
Udgivet: MDPI AG 2024-06-01
Serier:Crystals
Fag:
methyl rotation barriers
tribromomesitylene
ONIOM calculations
DFT
Online adgang:https://www.mdpi.com/2073-4352/14/6/563
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