Why Does Argon Bind to Deuterium? Isotope Effects and Structures of Ar·H 5O 2 + Complexes

Autor:	Anne B. McCoy, Mark A. Johnson, Ben M. Elliott, Joseph R. Roscioli, Laura R. McCunn
Rok vydání:	2008
Předmět:	Crystallography Argon chemistry Deuterium Computational chemistry Kinetic isotope effect Atom Moiety chemistry.chemical_element Isotopologue Physical and Theoretical Chemistry AR binding Multiplet
Zdroj:	The Journal of Physical Chemistry A. 112:6074-6078
ISSN:	1520-5215 1089-5639
DOI:	10.1021/jp802172q
Popis:	Recently, we reported the spectrum of Ar x D4HO2(+) [McCunn; et, al. J. Phys. Chem. B 2008, 112, 321], and here, we extend that work to include the Ar x H4DO2(+) isotopologue in order to explore why the Ar atom has a much greater propensity for attachment to a dangling OD group than it does for OH, even when many more of the latter binding sites are available. Calculated (MP2/6-311+G(d,p) level of theory/basis) harmonic frequencies reproduce the observed multiplet patterns of OH and OD stretches and confirm the presence of various isomers arising from the different Ar binding sites. The preferential bonding of Ar to OD is traced to changes in the frequencies of the wag and rock modes of the H5O2(+) moiety rather than to shifts in the oscillator that directly binds the Ar atom.
Databáze:	OpenAIRE
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