On the Cl···N halogen bond: a rotational study of CF3Cl···NH3

Gang Feng; Luca Evangelisti; Nicola Gasparini; Walther Caminati

doi:10.1002/chem.201101582

On the Cl···N halogen bond: a rotational study of CF3Cl···NH3

Chemistry. 2012 Jan 27;18(5):1364-8. doi: 10.1002/chem.201101582. Epub 2011 Dec 23.

Authors

Gang Feng¹, Luca Evangelisti, Nicola Gasparini, Walther Caminati

Affiliation

¹ Department of Chemistry, University of Bologna, Via Selmi 2, I-40126, Bologna, Italy.

PMID: 22213538
DOI: 10.1002/chem.201101582

Abstract

The rotational spectra of six isotopologues (CF(3)(35)Cl···(14)NH(3), CF(3)(37)Cl···(14)NH(3), CF(3)(35)Cl···(15)NH(3), CF(3)(37)Cl···(15)NH(3), CF(3)(35)Cl···(14)ND(3) and CF(3)(37)Cl···(14)ND(3)) of the CF(3)Cl···NH(3) adduct have been investigated and analyzed by pulsed jet Fourier transform microwave spectroscopy. Rotational, centrifugal distortion and quadrupole ((35)Cl, (37)Cl, (14)N) coupling constants have been precisely obtained. The two subunits of the complex are held together via a Cl···N halogen bond interaction. Information on the internal dynamics and on the dissociation energy of the complex is provided.