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Title
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A NMR study of halogen bonding
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Author
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Abstract
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| 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. |
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Language
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Dutch
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Source (journal)
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Chemical physics. - Amsterdam, 1973, currens
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Publication
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Amsterdam
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2011
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ISSN
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0301-0104
[print]
1873-4421
[online]
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DOI
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10.1016/J.CHEMPHYS.2010.12.012
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Volume/pages
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381
:1/3
(2011)
, p. 5-10
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ISI
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000288015400002
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Full text (Publisher's DOI)
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