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

  1. Juanes, Marcos
  2. Paoloni, Lorenzo
  3. Li, Wenqin
  4. Picón, Antonio
  5. Melandri, Sonia
  6. Maris, Assimo
  7. Lesarri, Alberto
  8. Evangelisti, Luca

Verleger: University of Bologna

Datum der Publikation: 2024

Art: Dataset

CC BY 4.0

DOI: 10.6092/UNIBO/AMSACTA/7815 lock_openOpen Access editor

Zusammenfassung

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.