Title
Infrared-spectra, relative stability, and ab-initio calculations of the cd3cl-center-dot-hcl van-der-waals complex observed in liquefied argon Infrared-spectra, relative stability, and ab-initio calculations of the cd3cl-center-dot-hcl van-der-waals complex observed in liquefied argon
Author
Faculty/Department
Faculty of Sciences. Chemistry
Publication type
article
Publication
Washington, D.C. ,
Subject
Chemistry
Source (journal)
The journal of physical chemistry. - Washington, D.C., 1952 - 1996
Volume/pages
97(1993) :41 , p. 10622-10629
ISSN
0022-3654
ISI
A1993MC03100017
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Abstract
The mid-infrared (4000-400 cm-1) and far-infrared (300-10 cm-1) spectra of several methyl-d3 chloride/hydrogen chloride mixtures, dissolved in liquefied argon (95-117 K) are discussed. In all spectra, experimental evidence was found for the existence of a 1:1 van der Waals complex. By use of a temperature study, the complexation enthalpy of the CD3Cl.HCl complex was determined to be -7.8 +/- 0.4 kJ mol-1. At higher concentrations of HCl a new absorption band is observed which has to be assigned to a 1:2 bonded complex. Ab initio calculations at the HF/6-31G** level show that the angular geometry of the CD3Cl.HCl species is similar to the geometry of the HCl dimer, i.e. that the complex has an approximate L-shape, in which the electron acceptor HCl molecule is bonded through its hydrogen atom to the chlorine atom of the electron donor methyl-d3 chloride molecule.
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