Publication
Title
halogen and hydrogen bonding : interactions of (X = Cl, Br, I or H) with ethene and propene
Author
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.
Language
English
Source (journal)
Physical chemistry, chemical physics / Royal Society of Chemistry [London] - Cambridge, 1999, currens
Publication
Cambridge : 2012
ISSN
1463-9076 [print]
1463-9084 [online]
Volume/pages
14:2(2012), p. 681-690
ISI
000298552800031
Full text (Publisher's DOI)
Full text (publisher's version - intranet only)
UAntwerpen
Faculty/Department
Research group
Publication type
Subject
Affiliation
Publications with a UAntwerp address
External links
Web of Science
Record
Identification
Creation 05.03.2012
Last edited 07.06.2017
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