2024-03-29T12:57:54Zhttp://uvadoc.uva.es/oai/requestoai:uvadoc.uva.es:10324/427162021-06-23T11:56:10Zcom_10324_1186com_10324_931com_10324_894col_10324_1404
2020-10-02T09:48:47Z
urn:hdl:10324/42716
The Six Isomers of the Cyclohexanol Dimer: A Delicate Test for Dispersion Models
Juanes San José, Marcos
Usabiaga, Imanol
León Ona, Iker
Evangelisti, Luca
Fernández Escudero, José Antonio
Lesarri Gómez, Alberto Eugenio
Juanes San José, Marcos
Química Física
Producción Científica
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 molecular
orbital 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.
2020-10-02T09:48:47Z
2020-10-02T09:48:47Z
2020
info:eu-repo/semantics/article
Angew. Chem. Int. Ed., Agosto 2020, 59, 14081 –14085
1433-7851
http://uvadoc.uva.es/handle/10324/42716
10.1002/anie.202005063
14081
33
14085
Angewandte Chemie International Edition
59
1521-3773
spa
https://onlinelibrary.wiley.com/doi/full/10.1002/anie.202005063
info:eu-repo/semantics/restrictedAccess
Wiley
Wiley