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Filippo Baroncelli

As seen in: Wiley Online Library, ACS Publications
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Articles

Switching Site Selectivity in Alkoxyamine Hydration: From Lone-Pair Direction to Solvent Network Dominance Click to copy article link Article link copied!

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By Filippo Baroncelli, Luca Evangelisti, Juan Lopez, Juan López
| ACS Publications
Conformational Landscape The potential energy surface of isolated DEAcA is governed by four rotatable bonds and the amine inversion coordinate. Of the 25 nonequivalent conformers identified computationally, six lie within 8 kJ mol –1 of the global minimum at the B3LYP-D3(BJ)/def2-TZVP level of calculation.
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Vibrational Features of Oxyamines: A Comparative Study of N,N‐Diethylhydroxylamine and N,N‐Diethylacetyloxyamine

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By Emanuele Pizzano, Filippo Baroncelli, Sonia Melandri, Luca Evangelisti
| Wiley Online Library Verified
Introduction Spectroscopy in the mid-infrared (MIR, 400–4000 cm−1) and near-infrared (NIR, 4000–12500 cm−1) ranges allows us to probe the vibrational spectra of molecules. In particular, the lower frequency region is characterised by fundamental vibrational modes, while the higher frequency region is characterised by overtones and combination bands involving the X−H stretching motions, where X is a heavy atom (i. e.
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