UV and IR Spectroscopy of Cold 1,2-Dimethoxybenzene Complexes with Alkali Metal Ions
Physical Chemistry Chemical Physics Volume 14 Issue 13
Page 4457-4462
published_at 2012-01-26
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Title ( eng ) |
UV and IR Spectroscopy of Cold 1,2-Dimethoxybenzene Complexes with Alkali Metal Ions
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Creator |
Boyarkin Oleg V.
Thomas R. Rizzo
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Source Title |
Physical Chemistry Chemical Physics
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Volume | 14 |
Issue | 13 |
Start Page | 4457 |
End Page | 4462 |
Abstract |
We report UV photodissociation (UVPD) and IR-UV double-resonance spectra of 1,2-dimethoxybenzene (DMB) complexes with alkali metal ions, M+•DMB (M = Li, Na, K, Rb, and Cs), in a cold, 22-pole ion trap. The UVPD spectrum of the Li+ complex shows a strong origin band. For the K+•DMB, Rb+•DMB, and Cs+•DMB complexes, the origin band is very weak and low-frequency progressions are much more extensive than that of the Li+ ion. In the case of the Na+•DMB complex, spectral features are similar to those of the K+, Rb+, and Cs+ complexes, but vibronic bands are not resolved. Geometry optimization with density functional theory indicates that the metal ions are bonded to the oxygen atoms in all the M+•DMB complexes. For the Li+ complex in the S0 state, the Li+ ion is located in the same plane as the benzene ring, while the Na+, K+, Rb+, and Cs+ ions are off from the plane. In the S1 state, the Li+ complex has a structure similar to that in the S0 state, providing the strong origin band in the UV spectrum. In contrast, the other complexes show a large structural change to the out-of-plane direction upon S1–S0 excitation, which results in the extensive low-frequency progressions in the UVPD spectra. For the Na+•DMB complex, fast charge transfer occurs from Na+ to DMB after the UV excitation, making the bandwidth of the UVPD spectrum much broader than that of the other complexes and producing photofragment DMB+ ion.
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NDC |
Chemistry [ 430 ]
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Language |
eng
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Resource Type | journal article |
Publisher |
Royal Society of Chemistry
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Date of Issued | 2012-01-26 |
Rights |
Copyright (c) the Owner Societies 2012
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Publish Type | Author’s Original |
Access Rights | open access |
Source Identifier |
[ISSN] 1463-9076
[DOI] 10.1039/C2CP24018A
[DOI] http://dx.doi.org/10.1039/C2CP24018A
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