Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 113, Issue 27, Pages 7748-7752Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp902150v
Keywords
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Funding
- European Community-Research Infrastructure Action
- Regional Government of Andalucia [P06-FQM-01869, P07-FQM-02600]
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Infrared multiple photon dissociation action spectra of the binary and ternary gas-phase complexes formed by 15-crown-5 ether with potassium cations (15c5-K+ and 15c5-K+-15c5) are reported. The spectra span the 800-1500 cm(-1) infrared range. Particularly significant differences are found in the position and structure of the CO-stretching band of the two types of complexes. The computational prediction at the DFT-B3LYP/6-31G* level of theory agrees well with the experimental observations, and provides a correlation between the spectral differences and the structural changes associated with the coordination of the ether oxygens with the alkali cation. The 15c5-K+ complex adopts a pyramidal structure, with the cation lying above the center of mass of the ether ring at a distance similar to its ionic radius. The ternary 15c5-K+-15c5 complex features a less tight coordination of the cation and a relative rotation between the backbones of the two crown ethers, which minimizes the intermolecular repulsions between the oxygens.
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