Data - Employment of a 1D model to study the intramolecular OH torsion of phenols

Juanes, Marcos ; Paoloni, Lorenzo ; Li, Wenqin ; Picón, Antonio ; Melandri, Sonia ; Maris, Assimo ; Lesarri, Alberto ; Evangelisti, Luca (2024) Data - Employment of a 1D model to study the intramolecular OH torsion of phenols. University of Bologna. DOI 10.6092/unibo/amsacta/7815. [Dataset]

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Abstract

To reproduce the experimental splittings, we developed a numerical 1D model to solve the rovibrational problem. In this work, we apply the model using the dihedral angle between the planes defined by (i) the C(phen)—OH group and (ii) the phenyl ring as the leading coordinate. This represents a periodic intramolecular motion, whose periodicity is influenced by the identities and positions of the substituents on the phenyl ring.

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Creators	ORCID	Affiliation
Juanes, Marcos	0000-0002-7257-8632	Universidad de Valladolid
Paoloni, Lorenzo		Universidad Autónoma de Madrid
Li, Wenqin		Universidad de Valladolid
Picón, Antonio		Universidad Autónoma de Madrid
Melandri, Sonia	0000-0002-0410-5833	University of Bologna
Maris, Assimo	0000-0002-0410-5833	University of Bologna
Lesarri, Alberto	0000-0002-0646-6341	Universidad de Valladolid
Evangelisti, Luca	0000-0001-9119-1057	University of Bologna