Cryogenic ion spectroscopy of adenine complexes containing alkali metal cations

Cryogenic ion spectroscopy was used to characterize adenine complexes containing alkali metal cations (M + A, M = Cs, Rb, K, Na, and Li) produced by electrospray ionization. The ultraviolet (UV) photodissociation spectra of the complexes stored in a cryogenic ion trap exhibited well-resolved vibroni...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2021-03, Vol.23 (11), p.6783-679
Main Authors: Eun, Han Jun, Ishiuchi, Shun-ich, Baek, Ji Young, Lee, Seulgi, Heo, Jiyoung, Fujii, Masaaki, Kim, Nam Joon
Format: Article
Language:English
Subjects:
Adenine
Alkali metals
Aqueous solutions
Cations
Coordination compounds
Density functional theory
Infrared spectra
Ions
Isomers
Metal ions
Photodissociation
Spectroscopy
Spectrum analysis
Tautomers
Ultraviolet spectra
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Summary:Cryogenic ion spectroscopy was used to characterize adenine complexes containing alkali metal cations (M + A, M = Cs, Rb, K, Na, and Li) produced by electrospray ionization. The ultraviolet (UV) photodissociation spectra of the complexes stored in a cryogenic ion trap exhibited well-resolved vibronic bands near their origin bands of the S 0 -S 1 transition. The UV-UV hole-burning and infrared ion-dip spectra showed that all the M + A ions in the ion trap were single isomers of M + A7a, where the M + ion was not bound to canonical 9 H -adenine (A9) but bound to a rare tautomer, 7 H -adenine (A7). Density functional theory calculations showed lower tautomerization barriers for M + A9 than for bare A9 in aqueous solution. We suggest that M + ions not only play a catalytic role in the tautomerization of A9 to A7 but also increase the tautomerization yield by forming stable M + A7a isomers. Alkali metal cations not only play a catalytic role in the tautomerization of canonical 9 H -adenine to 7 H -adenine but also increase the tautomerization yield by forming stable isomers, where the metal cation is bound to 7 H -adenine.
ISSN:1463-9076
1463-9084
DOI:10.1039/d1cp00312g