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Issue 31, 2011
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Observation of a double C–H⋯π interaction in the CH2ClF⋯HCCH weakly bound complex

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Abstract

The structure of the CH2ClF⋯HCCH dimer has been determined using both chirped-pulse and resonant cavity Fourier-transform microwave spectroscopy. The complex has Cs symmetry and contains both a double C–H⋯π interaction, in which one π-bond acts as acceptor to two hydrogen atoms from the CH2ClF donor, and a weak C–H⋯Cl interaction, with acetylene as the donor. Analysis of the rotational spectra of four isotopologues (CH235ClF⋯H12C12CH, CH237ClF⋯H12C12CH, CH235ClF⋯H13C13CH, and CH237ClF–H13C13CH) has led to a structure with C–H⋯π distances of 3.236(6) Å and a C–H⋯Cl distance of 3.207(22) Å, in good agreement with ab initio calculations at the MP2/6-311++G(2d,2p) level. Both weak contacts are longer than those observed in similar complexes containing a single C–H⋯π interaction that lies in the Cs plane; however, this appears to be the first double C–H⋯π contact to be studied by microwave spectroscopy, so there is little data for direct comparison. The rotational and chlorine nuclear quadrupole coupling constants for the most abundant isotopologue are: A = 5262.899(14) MHz, B = 1546.8074(10) MHz, C = 1205.4349(7) MHz, χaa = 28.497(5) MHz, χbb = −65.618(13) MHz, and χcc = 37.121(8) MHz.

Graphical abstract: Observation of a double C–H⋯π interaction in the CH2ClF⋯HCCH weakly bound complex

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Publication details

The article was received on 08 Mar 2011, accepted on 12 Apr 2011 and first published on 20 May 2011


Article type: Paper
DOI: 10.1039/C1CP20684B
Citation: Phys. Chem. Chem. Phys., 2011,13, 14043-14049

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    Observation of a double C–H⋯π interaction in the CH2ClF⋯HCCH weakly bound complex

    L. F. Elmuti, R. A. Peebles, S. A. Peebles, A. L. Steber, J. L. Neill and B. H. Pate, Phys. Chem. Chem. Phys., 2011, 13, 14043
    DOI: 10.1039/C1CP20684B

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