Title
<tex>$C-X\cdots\pi$</tex> halogen and <tex>$C-H\cdots\pi$</tex> hydrogen bonding : interactions of <tex>$CF_{3}X$</tex> (X = Cl, Br, I or H) with ethene and propene <tex>$C-X\cdots\pi$</tex> halogen and <tex>$C-H\cdots\pi$</tex> hydrogen bonding : interactions of <tex>$CF_{3}X$</tex> (X = Cl, Br, I or H) with ethene and propene
Author
Faculty/Department
Faculty of Sciences. Chemistry
Publication type
article
Publication
Cambridge ,
Subject
Physics
Chemistry
Source (journal)
Physical chemistry, chemical physics / Chemical Society [London] - Cambridge, 1999, currens
Volume/pages
14(2012) :2 , p. 681-690
ISSN
1463-9076
1463-9084
ISI
000298552800031
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
Using FTIR and Raman spectroscopy, the formation of halogen bonded complexes of the trifluorohalomethanes CF(3)Cl, CF(3)Br and CF(3)I with ethene and propene dissolved in liquid argon has been investigated. For CF(3)Br and CF(3)I, evidence was found for the formation of C-X center dot center dot center dot pi halogen bonded 1 : 1 complexes. At a higher ratio of CF(3)I/propene, weak absorptions due to a 2 : 1 complex were also observed. Using spectra recorded at different temperatures, the complexation enthalpies for the complexes were determined to be -5.3(2) kJ mol(-1) for CF(3)Br center dot ethene, -7.5(2) kJ mol(-1) for CF(3)I center dot ethene, -5.6(1) kJ mol(-1) for CF(3)Br center dot propene, -8.8(1) kJ mol(-1) for CF(3)I center dot propene and -16.5(6) kJ mol(-1) for (CF(3)I center dot)(2)propene. The complexation enthalpies of the hydrogen bonded counterparts, with CF(3)H as the Lewis acid, were determined to be -4.6(4) kJ mol(-1) for CF(3)H center dot ethene and -5.1(2) kJ mol(-1) for CF(3)H center dot propene. For both hydrogen bonded complexes, a blue shift, by + 4.8 and + 4.0 cm(-1), respectively, was observed for the C-H stretching mode. The results from the cryospectroscopic study are compared with ab initio calculations at the MP2/aug-cc-pVDZ(-PP) level.
E-info
https://repository.uantwerpen.be/docman/iruaauth/8f6cd0/9ba1265.pdf
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