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The halogen bond between ethene and a simple perfluoroiodoalkane: C2H4...ICF3 identified by broadband rotational spectroscopy

Lookup NU author(s): Dr Su Stephens, Dr Nick WalkerORCiD, Professor Anthony Legon


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An isolated complex of C2H4 and ICF3 has been generated in the gas phase and studied by chirped-pulse. Fourier transform microwave (CP-FTMW) spectroscopy. Ab initio calculations at the CCSD(T)(F12*)/VTZ level support the experimental work and further establish the dissociation energy, D-e, and dipole moment, mu, of the complex. Rotational constants, B-0 and C-0, the centrifugal distortion constant, Delta(J), nuclear quadrupole coupling constants. chi(aa)(I) and (chi(bb)(I)-chi(cc)(I)) and the nuclear spin-rotation coupling constant C-bb(1) of the complex are determined from the experimental data. The iodine atom interacts with pi-electrons on C2H4 resulting in the formation of a linear (angle(C-I...*)) halogen bond (where * indicates the centre of the C=C bond) and a complex of Cs symmetry. The measured rotational constants allow the length of the halogen bond to be determined as 3.434(2) angstrom in the r(0) geometry. The complex is formally an asymmetric top but with a very low barrier to internal rotation of C2H4 about the C-3 axis defined by the CF3I sub-unit. Adopting an approach also used in a recent study of H2O...ICF3, other transitions are assigned using the Hamiltonian of a symmetric top molecule. (C) 2012 Elsevier Inc. All rights reserved.

Publication metadata

Author(s): Stephens SL, Mizukami W, Tew DP, Walker NR, Legon AC

Publication type: Article

Publication status: Published

Journal: Journal of Molecular Spectroscopy

Year: 2012

Volume: 280

Pages: 47-53

Print publication date: 11/06/2012

ISSN (print): 0022-2852

ISSN (electronic): 1096-083X

Publisher: Academic Press


DOI: 10.1016/j.jms.2012.06.002


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Funder referenceFunder name
Canon Foundation
Royal Society
Leverhulme Trust
University of Bristol
EP/G026424/1Engineering and Physical Sciences Research Council (UK)