Unexpected IR Characteristics of Hydrogen Bonds in the 18-Crown-6-Ether Complex of the H3O+ Hydronium Ion. Can the Location of the Protons Be Specified? Full article
Journal |
The Journal of Physical Chemistry A
ISSN: 1089-5639 , E-ISSN: 1520-5215 |
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Output data | Year: 2004, Volume: 108, Number: 5, Pages: 907-913 Pages count : 7 DOI: 10.1021/jp0368177 | ||||
Tags | Carrier mobility; Characterization; Crown ethers; Hydrogen bonds; Infrared spectroscopy; Positive ions; Protons; Spectroscopic analysis; Structure (composition) | ||||
Authors |
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Affiliations |
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Funding (2)
1 | National Institutes of Health | GM 23851 |
2 | Civilian Research and Development Foundation | RC1-2399-NO-02 |
Abstract:
The νas(COC) IR spectral signatures of polyethers in H-bonded hydronium ion complexes have been established in studies of H3O+ and H5O2+ complexes with 15-crown-5, 18-crown-6, dibenzo-18-crown-6, and their open chain poly(ethylene glycol) analogues in 1,2-dichoroethane solutions. When experiment meets theory in the structure of the H3O+·18-crown-6 complex, there is disagreement. While DFT calculations at the BLYP/II‘//BLYP/6-31G* level indicate a C3v structure with three normal, static linear H bonds to alternate O atoms of the crown ether, IR spectroscopy in the ν(C−O−C) region indicates that all six O atoms are equivalent. A new type of low-barrier H-bonding involving rotational mobility of H3O+ is proposed to rationalize the experimental observations.
Cite:
Stoyanov E.S.
, Reed C.A.
Unexpected IR Characteristics of Hydrogen Bonds in the 18-Crown-6-Ether Complex of the H3O+ Hydronium Ion. Can the Location of the Protons Be Specified?
The Journal of Physical Chemistry A. 2004. V.108. N5. P.907-913. DOI: 10.1021/jp0368177 WOS Scopus РИНЦ
Unexpected IR Characteristics of Hydrogen Bonds in the 18-Crown-6-Ether Complex of the H3O+ Hydronium Ion. Can the Location of the Protons Be Specified?
The Journal of Physical Chemistry A. 2004. V.108. N5. P.907-913. DOI: 10.1021/jp0368177 WOS Scopus РИНЦ
Files:
Full text from publisher
Dates:
Submitted: | Sep 19, 2003 |
Published print: | Feb 1, 2004 |
Identifiers:
Web of science | WOS:000188553000025 |
Scopus | 2-s2.0-1242310599 |
Elibrary | 13451605 |
Chemical Abstracts | 2004:11642 |
Chemical Abstracts (print) | 140:198963 |
OpenAlex | W1992422808 |