Phys. Chem. Chem. Phys.
 2023
DOI: 10.1039/d2cp05176a
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Is a thin mechanism appropriate for aromatic nitration?

Francesco Ambrosio
1
,
Amedeo Capobianco
2
,
Alessandro Landi
3
et al.

Abstract: The mechanism of toluene nitration by NO2BF4 in dichloromethane solution is investigated by performing advanced ab initio MD simulations of the reaction trajectories, including at full quantum mechanical level the...

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