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Rotational Spectrum and Molecular Structures of the Binary Aggregates of 1,1,1,3,3,3-Hexafluoro-2-propanol with Ne and Ar
journal contribution
posted on 2021-06-11, 20:06 authored by Bowei Wu, Nathan A. Seifert, Sönke Oswald, Wolfgang Jäger, Yunjie XuThe
structures and binding topologies of two binary van der Waals
complexes 1,1,1,3,3,3-hexafluoro-2-propanol (HFIP)···Ne
and ···Ar were investigated. The rotational spectra
of these two complexes including several isotopic species containing 20Ne, 22Ne, 40Ar, 13C, and
hydroxyl D were measured using a chirped pulse Fourier transform microwave
spectrometer and a cavity-based Fourier transform microwave spectrometer.
While HFIP was shown to exist in both the gauche and trans configurations based on previous reports, the rare
gas atom is predicted to attach to HFIP in several different binding
topologies, leading to a total of nine possible structural isomers
for each complex. Only one isomer was detected for each species, and
it corresponds to the most stable one predicted, based on the comparison
of the experimental rotational constants and electric dipole moment
components with the theoretical predictions and on the isotopic data.
We applied quantum theory of atoms in molecules (QTAIM) and electrostatic
potential calculations to examine the different rare gas binding sites
and to explore the nature of the interactions in these two complexes
and several previously reported alcohol···Ar complexes.
The effects of fluorination are also discussed by comparison with
the binary complexes of isopropanol···Ne and ···Ar.