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Main Title: Weak interactions in ion-ligand complexes of C3H3+ isomers: competition between H-bound and C-bound structures in c-C3H3+center dot L and H2CCCH+center dot L (L = Ne, Ar, N-2, CO2, and O-2)
Author(s): Botschwina, Peter
Oswald, Rainer
Dopfer, Otto
Type: Article
Language Code: en
Abstract: Explicitly correlated coupled cluster theory at the CCSD(T)-F12x level (T. B. Adler, G. Knizia, and H.-J. Werner, J. Chem. Phys.127, 221106, 2007) has been employed to study structures and vibrations of complexes of type c-C3H+3·L and H2C3H+·L (L = Ne, Ar, N2, CO2, and O2). Both cations have different binding sites, allowing for the formation of weak to moderately strong hydrogen bonds as well as “C-bound” or “π-bound” structures. In contrast to previous expectations, the energetically most favourable structures of all H2C3H+·L complexes investigated are “C-bound”, with the ligand bound to the methylenic carbon atom. The theoretical predictions enable a more detailed interpretation of infrared photodissociation (IRPD) spectra than was possible hitherto. In particular, the bands observed in the range 3238–3245 cm−1 (D. Roth and O. Dopfer, Phys. Chem. Chem. Phys.4, 4855, 2002) are assigned to essentially free acetylenic CH stretching vibrations of the propargyl cation in “C-bound” H2C3H+·L complexes.
Issue Date: 2011
Date Available: 1-Jul-2016
DDC Class: 540 Chemie und zugeordnete Wissenschaften
Journal Title: Physical chemistry, chemical physics
Publisher: Royal Society of Chemistry
Publisher Place: Cambridge
Volume: 13
Issue: 31
Publisher DOI: 10.1039/c1cp20815b
Page Start: 14163
Page End: 14175
EISSN: 1463-9084
ISSN: 1463-9076
Notes: Dieser Beitrag ist mit Zustimmung des Rechteinhabers aufgrund einer (DFG geförderten) Allianz- bzw. Nationallizenz frei zugänglich.
This publication is with permission of the rights owner freely accessible due to an Alliance licence and a national licence (funded by the DFG, German Research Foundation) respectively.
Appears in Collections:Inst. Optik und Atomare Physik » Publications

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