Title
The <tex>$C-Cl\cdots N$</tex> halogen bond, the weaker relative of the CI and <tex>$C-Br\cdots N$</tex> halogen bonds, finally characterized in solution The <tex>$C-Cl\cdots N$</tex> halogen bond, the weaker relative of the CI and <tex>$C-Br\cdots N$</tex> halogen bonds, finally characterized in solution
Author
Faculty/Department
Faculty of Sciences. Chemistry
Publication type
article
Publication
Amsterdam ,
Subject
Chemistry
Source (journal)
Chemical physics. - Amsterdam
Volume/pages
374(2010) :1/3 , p. 30-36
ISSN
0301-0104
ISI
000281204200004
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
The formation of halogen bonded complexes between trimethylamine (TMA) and the trifluoro halomethanes CF3I, CF3Br and CF3Cl dissolved in liquid xenon, krypton and argon, respectively, has been investigated using FTIR spectroscopy. For all Lewis acids, evidence was found for the formation of CXcdots, three dots, centeredN halogen bonded 1:1 complexes. This study provides the first experimental characterization of a complex formed under thermodynamic equilibrium conditions in solution via a CClcdots, three dots, centeredN halogen bond. Using spectra recorded at different temperatures, the complexation enthalpies for the complexes were determined to be −28.7(1) kJ mol−1 (CF3I·TMA), −18.3(1) kJ mol−1 (CF3Br·TMA) and −8.9(2) kJ mol−1 (CF3Cl·TMA). The results from the cryospectroscopic study are compared with ab initio calculations at the MP2/6-311++G(d,p) + LanL2DZ* level.
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