Title
Experimental characterization of <tex>$C-X\cdots Y-C$</tex> (X = Br, I; Y = F, Cl) halogen-halogen bonds Experimental characterization of <tex>$C-X\cdots Y-C$</tex> (X = Br, I; Y = F, Cl) halogen-halogen bonds
Author
Faculty/Department
Faculty of Sciences. Chemistry
Publication type
article
Publication
Washington, D.C. ,
Subject
Physics
Chemistry
Source (journal)
The journal of physical chemistry : A : molecules, spectroscopy, kinetics, environment and general theory. - Washington, D.C., 1997, currens
Volume/pages
117(2013) :45 , p. 11548-11557
ISSN
1089-5639
1520-5215
ISI
000327111400018
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
Using FTIR and Raman spectroscopy, we investigated the formation of halogen bonded complexes of the trifluorohalomethanes CF3Cl, CF3Br, and CF3I with the halomethanes CH3F and CH3Cl and the haloethanes C2H5F and C2H5Cl dissolved in liquid krypton. For CF3Br and CF3I, evidence was found for the formation of C-X center dot center dot center dot F and C-X center dot center dot center dot Cl halogen bonded 1:1 complexes. Using spectra recorded at different temperatures, we determined the complexation enthalpies for the complexes to be -7.0(3) kJ mol(-1) for CF3Br center dot CH3F, -7.6(1) kJ mol(-1) for CF3I center dot CH3F, -5.9(2) kJ mol(-1) for CF3Br center dot CH3Cl, -8.3(3) kJ mol(-1) for CF3I center dot CH3Cl, -7.1(1) kJ mol(-1) for CF3Br center dot C2H5F, -8.7(2) kJ mol(-1) for CF3I center dot C2H5F, -6.5(2) kJ mol(-1) for CF3Br center dot C2H5Cl, and -8.8(3) kJ mol(-1) for CF3I center dot C2H5Cl. For all halogen bonded complexes with a fluorine-electron donor, a blue shift ranging from +0.6 to +1.5 cm(-1) was observed for the C-X stretching mode. The results from the cyrospectroscopic study are compared with ab initio calculations at the MP2/aug-cc-pVDZ(-PP) level.
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