σ–Hole activation and structural changes upon perfluorination of aryl halides: direct evidence from gas phase rotational spectroscopy-Reference-Cited by-同舟云学术

σ–Hole activation and structural changes upon perfluorination of aryl halides: direct evidence from gas phase rotational spectroscopy

Published:2021 Issue:33 Volume:23 Page:18093-18101
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Lv Dingding¹^ORCID,Maris Assimo¹^ORCID,Evangelisti Luca¹^ORCID,Maggio Andrea¹,Song Wentao¹,Elliott Ashley A.²,Peebles Sean A.²^ORCID,Neill Justin L.³,Muckle Matt T.³,Pate Brooks H.³^ORCID,Peebles Rebecca A.²^ORCID,Melandri Sonia¹^ORCID

Affiliation:

1. Dipartimento di Chimica “G. Ciamician”, Università di Bologna, via F. Selmi 2, 40126, Bologna, Italy

2. Department of Chemistry and Biochemistry, Eastern Illinois University, 600 Lincoln Ave., Charleston, IL 61920, USA

3. Department of Chemistry, University of Virginia, McCormick Rd., PO Box 411319, Charlottesville, VA 22904, USA

Abstract

Increased σ–hole in perfluorinated aryl halides was demonstrated by the calculations of electrostatic potential and the quantification of the halogen p-orbitals populations, obtained from the experimental value of quadrupole coupling tensor.

Funder

National Science Foundation

China Scholarship Council

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2021/CP/D1CP03023J

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2. Gas phase hydration of halogenated benzene cations. Is it hydrogen or halogen bonding?