Publication
Title
The complexes of halothane with benzene: the temperature dependent direction of the complexation shift of the aliphatic CH stretching
Author
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.
Language
English
Source (journal)
Physical chemistry, chemical physics / Royal Society of Chemistry [London] - Cambridge, 1999, currens
Publication
Cambridge : 2010
ISSN
1463-9076 [print]
1463-9084 [online]
Volume/pages
12:42(2010), p. 14034-14044
ISI
000283262400019
Full text (Publisher's DOI)
Full text (publisher's version - intranet only)
UAntwerpen
Faculty/Department
Research group
[E?say:metaLocaldata.cgzprojectinf]
Publication type
Subject
Affiliation
Publications with a UAntwerp address
External links
Web of Science
Record
Identification
Creation 16.11.2010
Last edited 05.08.2017
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