Rotational spectroscopy of hydrogen-bonded binary trifluoro-propanol conformers: conformational diversity, preference and abundances in a jet expansion

The rich conformational landscape including the associated conformational conversion paths of the hydrogen-bonded binary 3,3,3-trifluoropropanol (TFP) aggregate was explored using chirped pulse Fourier transform microwave spectroscopy and computational chemistry. To appropriately identify the binary...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2023-06, Vol.25 (24), p.16264-16272
Main Authors: Mort, Alex N, Xie, Fan, Hazrah, Arsh S, Xu, Yunjie
Format: Article
Language:English
Subjects:
Accuracy
Computational chemistry
Dipole moments
Fourier transforms
Hydrogen bonding
Rotational spectra
Thermodynamic models
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Summary:The rich conformational landscape including the associated conformational conversion paths of the hydrogen-bonded binary 3,3,3-trifluoropropanol (TFP) aggregate was explored using chirped pulse Fourier transform microwave spectroscopy and computational chemistry. To appropriately identify the binary TFP conformers responsible for the five sets of candidate rotational transitions assigned, we established a set of important conformational assignment criteria. These include an extensive conformational search, good agreement between the experimental and theoretical rotational constants, relative magnitude of the three dipole moment components, and quartic centrifugal distortion constants, and observation and non-observation of the predicted conformers. Extensive conformational searches were carried out using CREST, a conformational search tool, producing hundreds of structural candidates. The CREST candidates were screened using a multitier approach and subsequently the low energy conformers (
ISSN:1463-9076
1463-9084
DOI:10.1039/d3cp01035j