On the Cl⋯C halogen bond: a rotational study of CF3Cl–CO

Walther Caminati; Luca Evangelisti; Gang Feng; Barbara M. Giuliano; Qian Gou; Sonia Melandri; Jens-Uwe Grabow

doi:10.1039/C6CP01059H

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On the Cl⋯C halogen bond: a rotational study of CF₃Cl–CO†

Walther Caminati,*^a Luca Evangelisti,^a Gang Feng,^a Barbara M. Giuliano,^ab Qian Gou,^a Sonia Melandri^a and Jens-Uwe Grabow^c

Author affiliations

* Corresponding authors

^a Dipartimento di Chimica “G. Ciamician” dell'Università, Via Selmi 2, I-40126 Bologna, Italy
E-mail: walther.caminati@unibo.it

^b Max-Planck-Institut für extraterrestrische Physik, Giessenbachstrasse 1, 85748 Garching, Germany

^c Institut für Physikalische Chemie und Elektrochemie, Lehrgebiet A, Gottfried-Wilhelm-Leibniz-Universität Callinstrasse 3A, D-30167 Hannover, Germany

Abstract

The rotational spectra of two isotopologues (CF₃³⁵Cl–CO and CF₃³⁷Cl–CO) of the CF₃Cl–CO adduct have been investigated and analyzed using supersonic-jet Fourier transform microwave spectroscopy, and found to have the features of a symmetric top. Rotational, centrifugal distortion, and nuclear quadrupole (³⁵Cl and ³⁷Cl) coupling constants have been precisely obtained from high-resolution measurements. The two subunits of the complex are held together via a Cl⋯C halogen bond interaction. Information on the internal dynamics and the dissociation energy of the complex is provided.

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Article information

DOI: https://doi.org/10.1039/C6CP01059H
Article type: Paper
Submitted: 16 Feb 2016
Accepted: 13 Mar 2016
First published: 17 Mar 2016

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Phys. Chem. Chem. Phys., 2016,18, 17851-17855

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On the Cl⋯C halogen bond: a rotational study of CF₃Cl–CO

W. Caminati, L. Evangelisti, G. Feng, B. M. Giuliano, Q. Gou, S. Melandri and J. Grabow, Phys. Chem. Chem. Phys., 2016, 18, 17851 DOI: 10.1039/C6CP01059H

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