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How trifluoroacetone interacts with water.

Laura B Favero¹, Luca Evangelisti, Assimo Maris

¹Istituto per lo Studio dei Materiali Nanostrutturati (ISMN, Sezione di Bologna), CNR, Via Gobetti 101, I-40129 Bologna, Italy.

The Journal of Physical Chemistry. A

|March 17, 2011

Summary

Researchers studied the 1,1,1-trifluoroacetone-water molecular adduct using microwave spectroscopy. They determined the methyl group

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Area of Science:

Physical Chemistry
Molecular Spectroscopy
Quantum Chemistry

Background:

Understanding intermolecular forces is crucial for molecular recognition and complex formation.
The internal rotation of methyl groups in molecular adducts influences their structure and dynamics.
Spectroscopic techniques provide detailed insights into molecular properties.

Purpose of the Study:

To assign and analyze the rotational spectra of five isotopologues of the 1,1,1-trifluoroacetone-water complex.
To investigate the internal rotation of the methyl group and its impact on the complex's structure.
To determine the hydrogen bonding and intermolecular interactions within the adduct.

Main Methods:

Pulsed-jet Fourier-transform microwave spectroscopy was employed to record rotational spectra.
Analysis of tunneling splittings in rotational transitions was performed.
Molecular structure and potential energy barriers were calculated.

Main Results:

Rotational spectra of five isotopologues were successfully assigned.
Internal rotation of the methyl group resulted in observed doublet transitions.
The 3-fold barrier to internal rotation was determined to be V(3) = 3.29 kJ·mol(-1).
The orientation of the methyl group was found to be ∠(a,i) = 67.5°.
The complex features an O-H···O hydrogen bond and a C-H···O intermolecular contact.

Conclusions:

The study accurately determined the barrier height and orientation of the methyl group's internal rotation.
The structural and dynamic properties of the 1,1,1-trifluoroacetone-water adduct were elucidated.
The findings contribute to the understanding of non-covalent interactions in molecular complexes.