The evolution towards cyclic structures in the aggregation of aromatic alcohols: the dimer, trimer and tetramer of 2-phenylethanol.
Phys Chem Chem Phys
; 24(40): 24800-24809, 2022 Oct 19.
Article
em En
| MEDLINE
| ID: mdl-36214363
ABSTRACT
Gas-phase spectroscopic studies of alcohol clusters offer accurate information on the influence of non-covalent interactions on molecular recognition, and are of paramount importance to model supramolecular and biological chemical processes. Here, we examine the role of the aliphatic side chain in the self-aggregation of aromatic alcohols, using a multi-methodological gas-phase approach which combines microwave spectroscopy and mass-resolved electronic and vibrational laser spectroscopy. Spectroscopic and electronic structure computations were carried out for the dimer, trimer and tetramer of 2-phenylethanol, extending previous investigations on smaller aromatic alcohols. While the conformational flexibility of the ethyl group anticipates a variety of torsional isomers, the intra- and inter-molecular interactions restrict molecular conformations and favour particularly stable isomers. The conformational landscape of the clusters is very shallow and multiple competing isomers were rotationally and/or vibrationally detected, including three dimer species, two trimers and two tetramers. Cluster growth is associated with a tendency to form cyclic hydrogen bond structures.
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1
Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Álcool Feniletílico
Idioma:
En
Ano de publicação:
2022
Tipo de documento:
Article