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- Title
Perfluorination of Aromatic Compounds Reinforce Their van der Waals Interactions with Rare Gases: The Rotational Spectrum of Pentafluoropyridine-Ne.
- Authors
Macario, Alberto; Blanco, Susana; Alkorta, Ibon; López, Juan Carlos
- Abstract
The rotational spectrum of the pentafluoropyridine-Ne complex, generated in a supersonic jet, has been investigated using chirped-pulse microwave Fourier transform spectroscopy in the 2–8 GHz range. The spectra of the 20Ne and 22Ne species have been observed, and the rotational constants have been used to determine the structure of the complex. This structure, and those of the previously experimentally studied complexes benzene-Ne and pyridine-Ne, are an excellent benchmark for the theoretical calculations on these adducts. These complexes and hexafluorobenzene-Ne have been investigated at the CCSD/6-311++G(2d,p) level. The calculations reproduce the experimental structures well and show how the van der Waals complexes are stronger for the perfluorinated compound.
- Subjects
MICROWAVE spectroscopy; VAN der Waals clusters; NOBLE gases; FOURIER transform spectroscopy; AROMATIC compounds
- Publication
Molecules, 2022, Vol 27, Issue 1, p17
- ISSN
1420-3049
- Publication type
Article
- DOI
10.3390/molecules27010017