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Article

Perfluorination of Aromatic Compounds Reinforce Their van der Waals Interactions with Rare Gases: The Rotational Spectrum of Pentafluoropyridine-Ne

1
Departamento de Química Física y Química Inorgánica, Facultad de Ciencias, IU CINQUIMA Universidad de Valladolid, 47011 Valladolid, Spain
2
Instituto de Química Médica (CSIC), Juan de la Cierva 3, 28006 Madrid, Spain
*
Author to whom correspondence should be addressed.
Current Address: Département de Physique Moléculaire, IPR (Institut de Physique de Rennes), CNRS-UMR 6251, Université de Rennes 1, F-35000 Rennes, France
Academic Editor: Weixing Li
Molecules 2022, 27(1), 17; https://doi.org/10.3390/molecules27010017
Received: 8 November 2021 / Revised: 15 December 2021 / Accepted: 17 December 2021 / Published: 21 December 2021
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. View Full-Text
Keywords: van der Waals interactions; rotational spectroscopy; structure; computational chemistry; fluorine aromatic compounds van der Waals interactions; rotational spectroscopy; structure; computational chemistry; fluorine aromatic compounds
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MDPI and ACS Style

Macario, A.; Blanco, S.; Alkorta, I.; López, J.C. Perfluorination of Aromatic Compounds Reinforce Their van der Waals Interactions with Rare Gases: The Rotational Spectrum of Pentafluoropyridine-Ne. Molecules 2022, 27, 17. https://doi.org/10.3390/molecules27010017

AMA Style

Macario A, Blanco S, Alkorta I, López JC. Perfluorination of Aromatic Compounds Reinforce Their van der Waals Interactions with Rare Gases: The Rotational Spectrum of Pentafluoropyridine-Ne. Molecules. 2022; 27(1):17. https://doi.org/10.3390/molecules27010017

Chicago/Turabian Style

Macario, Alberto, Susana Blanco, Ibon Alkorta, and Juan Carlos López. 2022. "Perfluorination of Aromatic Compounds Reinforce Their van der Waals Interactions with Rare Gases: The Rotational Spectrum of Pentafluoropyridine-Ne" Molecules 27, no. 1: 17. https://doi.org/10.3390/molecules27010017

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