2024-03-29T14:43:54Zhttp://uvadoc.uva.es/oai/requestoai:uvadoc.uva.es:10324/427162021-06-23T11:56:10Zcom_10324_1186com_10324_931com_10324_894col_10324_1404
Juanes San José, Marcos
Usabiaga, Imanol
León Ona, Iker
Evangelisti, Luca
Fernández Escudero, José Antonio
Lesarri Gómez, Alberto Eugenio
Juanes San José, Marcos
2020
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.
application/pdf
http://uvadoc.uva.es/handle/10324/42716
spa
Wiley
Química Física
The Six Isomers of the Cyclohexanol Dimer: A Delicate Test for Dispersion Models
info:eu-repo/semantics/article
TEXT
UVaDOC. Repositorio Documental de la Universidad de Valladolid
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