Publication
Title
A NMR study of halogen bonding
Author
Abstract
he formation of halogen bonded complexes between toluene-d8 and the perfluoroiodopropanes 1-C3F7I and 2-C3F7I has been investigated using 19F NMR spectroscopy. For both Lewis acids, evidence was found for the formation of a CIcdots, three dots, centeredπ halogen bonded complex. The complex formed is a 1:1 type. Using spectra recorded at different temperatures, the complexation enthalpies and entropies for the complexes were determined to be −2.9(1) kJ mol−1 and −19.1(2) J K−1 mol−1 for the 2-C3F7Idot operatortoluene-d8 complex and −2.7(1) kJ mol−1 and −16.0(4) K−1 mol−1 for the 1-C3F7Idot operatortoluene-d8 complex. The experimental results are supported by ab initio calculations at the B3LYP-PCM/6-311++G(d,p) + LanL2DZ* level.
Language
Dutch
Source (journal)
Chemical physics. - Amsterdam
Publication
Amsterdam : 2011
ISSN
0301-0104
Volume/pages
381:1/3(2011), p. 5-10
ISI
000288015400002
Full text (Publishers DOI)
UAntwerpen
Faculty/Department
Research group
Publication type
Subject
Affiliation
Publications with a UAntwerp address
External links
Web of Science
Record
Identification
Creation 12.05.2011
Last edited 07.03.2017
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