Title
A <tex>$^{19}F$</tex> NMR study of <tex>$C-I\cdots\pi$</tex> halogen bonding A <tex>$^{19}F$</tex> NMR study of <tex>$C-I\cdots\pi$</tex> halogen bonding
Author
Faculty/Department
Faculty of Sciences. Chemistry
Faculty of Sciences. Bioscience Engineering
Publication type
article
Publication
Amsterdam ,
Subject
Chemistry
Source (journal)
Chemical physics. - Amsterdam
Volume/pages
381(2011) :1/3 , p. 5-10
ISSN
0301-0104
ISI
000288015400002
Carrier
E
Target language
Dutch (dut)
Full text (Publishers DOI)
Affiliation
University of Antwerp
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.
E-info
http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000288015400002&DestLinkType=RelatedRecords&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848
http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000288015400002&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848
http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000288015400002&DestLinkType=CitingArticles&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848
Handle