RT info:eu-repo/semantics/doctoralThesis
T1 Gas-phase rotational analysis of  non-covalent interactions in thiol  and carbon dioxide aggregates
A1 Li, Wenqin
A2 Universidad de Valladolid. Escuela de Doctorado
K1 Espectroscopia molecular
K1 Rotational Spectroscopy
K1 Espectroscopia de rotacion
K1 Non-covalent interactions
K1 Interacciones no covalentes
K1 Hydrogen bond
K1 Enlace de hidrogeno
K1 Intermolecular aggregates
K1 Agregados intermoleculares
K1 23 Química
AB Non-covalent interactions play a crucial role in various chemical fields like supramolecular, atmospheric or biological Chemistry. For this reason, the investigation of non-covalent interactions at the molecular level is a crucial step for understanding their nature and physical properties. In this Thesis we have examined non-covalent interactions using weakly-bound intermolecular aggregates generated in jet-cooled supersonic expansions, with the triple objective of discerning their electronic, structural and aggregation properties. The methodology used in the Thesis combined high-resolution broadband microwave spectroscopy and quantum mechanical calculations. The molecular targets included two different chemical classes: 1) Heteroaggregates containing mono and biarenes functionalized with thiols and alcohols, and 2) Heteroaggregates containing four-membered cyclic ketones and carbon dioxide. The thiol adducts reported in the Thesis include the heterodimers of phenol-thiophenol, (1-naphthol)-(1-naphthalenethiol) and (2-naphthol)-(2-naphthalenethiol). The aggregates of carbon dioxide included the substrates of β-propiolactone and cyclobutanone, for which we studied the adducts made of up to three carbon dioxide molecules and two substrate molecules. The experiments included the spectral analysis of the rotational spectra, the quantum mechanical prediction of electronic, structural and conformational properties and the investigation of the noncovalent interactions using post-calculation tools based on the electronic density gradients, molecular orbital populations and energy decomposition analysis. The combined experimental and theoretical work provides a detailed molecular description of the intermolecular forces stabilizing the adducts, including specifically the hydrogen bond, π-π stacking and tetrel bond interactions.
YR 2025
FD 2025
LK https://uvadoc.uva.es/handle/10324/75951
UL https://uvadoc.uva.es/handle/10324/75951
LA eng
NO Escuela de Doctorado
DS UVaDOC
RD 18-jun-2025