Title
The complexes of halothane with benzene: the temperature dependent direction of the complexation shift of the aliphatic CH stretching
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
12(2010) :42 , p. 14034-14044
ISSN
1463-9076
1463-9084
ISI
000283262400019
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
The formation of CHcdots, three dots, centeredπ bonded complexes of halothane with benzene(-d6) has been studied using infrared and Raman spectroscopy of solutions in liquid krypton, in supersonic jet expansions and in room temperature vapour phase. The formation of complexes with 1thin space (1/6-em)∶thin space (1/6-em)1 and 2thin space (1/6-em)∶thin space (1/6-em)1 stoichiometry was observed. The complexation enthalpy in liquid krypton for the 1thin space (1/6-em)∶thin space (1/6-em)1 complex was determined to be −9.8(2) kJ mol−1 and the enthalpy for the addition of a second halothane molecule to the 1thin space (1/6-em)∶thin space (1/6-em)1 complex was determined at −7.0(3) kJ mol−1. The stretching mode of the halothane CH bond involved in the formation of the complex in the jets was observed to blue shift by 7.7(10) cm−1. In contrast, for the solutions of liquid krypton and the room temperature measurements a small red shift was observed. Supported by ab initio calculations and Monte Carlo simulations, this shift was explained by the differences in thermal populations of the van der Waals vibrations of the complex in the different experiments.
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