The Structure of 2,6-Di-tert-butylphenol-Argon by Rotational Spectroscopy.

ABSTRACT: 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 c

SUBMITTER: Li W 

PROVIDER: S-EPMC10745844 | biostudies-literature | 2023 Dec

REPOSITORIES: biostudies-literature