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