RT info:eu-repo/semantics/article
T1 The Six Isomers of the Cyclohexanol Dimer: A Delicate Test for Dispersion Models
A1 Juanes San José, Marcos
A1 Usabiaga, Imanol
A1 León Ona, Iker
A1 Evangelisti, Luca
A1 Fernández Escudero, José Antonio
A1 Lesarri Gómez, Alberto Eugenio
A1 Juanes San José, Marcos
K1 Química Física
K1 Espectroscopía, Química Física
AB The cyclohexanol homodimer is a delicate test model of the role of dispersion forces in intermolecular association. While phenol produces a single dimer, suppression of pi interactions and larger conformational flexibility in cyclohexanol results in multiple isomerism, as six competing dimers of the free molecule are observed in a supersonic jet expansion. Rotational spectroscopy reveals accurate structural data, specifically the formation of homo- and heterochiral diasteroisomers and the presence of both equatorial and axial forms in the dimers. Four dispersion-corrected density-functional molecularorbital calculations were tested against the experiment, with B3LYP-D3(BJ) offering good structural reproducibility with an Alrich’s triple-z basis set. However, the prediction of the dimer energetics is largely model-dependent, offering a testbed for validation of dispersion-corrected computational models.
PB Wiley
SN 1433-7851
YR 2020
FD 2020
LK http://uvadoc.uva.es/handle/10324/42716
UL http://uvadoc.uva.es/handle/10324/42716
LA spa
NO Angew. Chem. Int. Ed., Agosto 2020, 59, 14081 –14085
NO Producción Científica
DS UVaDOC
RD 22-nov-2024