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114th General Meeting of Korean Chemical Society Tautomerism of Adenine Complexes with Alkali Metal Cations

Submission Date :
8 / 28 / 2014 , 15 : 26 : 38
Abstract Number :
114082810938
Presenting Type:
Poster Presentation
Presenting Area :
물리화학
Authors :
은한준, 김남준*
충북대학교 화학과, Korea
Assigned Code :
PHYS.P-436 Assigend Code Guideline
Presenting Time :
10월 15일 (수요일) 16:00~19:00
We obtained ultraviolet (UV) photodissociation (PD) and UV-UV hole burning (HB) spectra of adenine complexed with a potassium cation produced by electrospray ionization (ESI) using quadrupole ion trap reflectron time-of-flight (QIT-reTOF) mass spectrometry. The UV PD spectrum exhibits well-resolved vibronic peaks, which coincide well with those in the UV-UV HB spectrum, indicating the presence of a single isomer in the QIT at ~10K. Although the most stable tautomer of adenine is 9H-adenine (9HA), we found that the most stable adenine complexes with alkali metal cations (M+A, M=Na and K) in water was M+7H-adenine (M+7HA) by theoretical calculation and experimental results on 9-methyladenine and 7-methyladenine complexes with K+. On the basis of density functional theory calculation on K+9HA clusters with three water molecules, we suggest that the binding of K+ ion to 9HA accelerates its tautomerization to 7HA in water by lowering the reaction barrier.