RT info:eu-repo/semantics/article
T1 The structure of 2,6-di-tert-butylphenol–argon by rotational spectroscopy
A1 Li, Wenqin
A1 Maris, Assimo
A1 Melandri, Sonia
A1 Lesarri Gómez, Alberto Eugenio
A1 Evangelisti, Luca
K1 Antioxidants
K1 Antioxidantes
K1 Spectroscopy
K1 Molecular spectroscopy
K1 Espectroscopia de rotación
K1 Non-covalent interactions
K1 Argón
K1 2209.21 Espectroscopia
K1 2210.20 Espectroscopia Molecular
K1 2210 Química Física
AB The molecular structure of a van der Waals-bonded complex involving 2,6-di-tert-butylphenol and a single argon atom has been determined through rotational spectroscopy. The experimentally derived structural parameters were compared to the outcomes of quantum chemical calculations that can accurately account for dispersive interactions in the cluster. The findings revealed a π-bound configuration for the complex, with the argon atom engaging the aromatic ring. The microwave spectrum reveals both fine and hyperfine tunneling components. The main spectral doubling is evident as two distinct clusters of lines, with an approximate separation of 179 MHz, attributed to the torsional motion associated with the hydroxyl group. Additionally, each component of this doublet further splits into three components, each with separations measuring less than 1 MHz. Investigation into intramolecular dynamics using a one-dimensional flexible model suggests that the main tunneling phenomenon originates from equivalent positions of the hydroxyl group. A double-minimum potential function with a barrier of 1000 (100) cm−1 effectively describes this extensive amplitude motion. However, the three-fold fine structure, potentially linked to internal motions within the tert-butyl group, requires additional scrutiny for a comprehensive understanding.
PB MDPI
SN 1420-3049
YR 2023
FD 2023
LK https://uvadoc.uva.es/handle/10324/67968
UL https://uvadoc.uva.es/handle/10324/67968
LA eng
NO Molecules, 2023, Vol. 28, Nº. 24, 8111
NO Producción Científica
DS UVaDOC
RD 26-jun-2024