Saratov State University, 83 Astrakhanskaya Street, Saratov, 410026, Russia.
J Phys Chem A. 2011 Sep 29;115(38):10600-9. doi: 10.1021/jp2033033. Epub 2011 Sep 6.
An experimental and theoretical study of the tautomeric composition of adenine (Ade) in water using Raman spectroscopy is reported. Experimental resonance Raman spectra of adenine at excitation wavelengths of 200, 218, and 266 nm were compared with quantum-mechanical calculations of N(9)H- and N(7)H-adenine tautomers and their cations. Both theoretical and experimental studies of nonresonance Raman spectra (457 nm excitation) of adenine were also performed for comparison. A satisfactory agreement of the calculated results with the experimental data was obtained. The Raman spectra are interpreted, and the basic regularities of the Raman intensity distribution are explained. On the basis of the analysis performed, the tautomeric composition of adenine in water is revealed. It is shown that the Ade-N(9),N(1)H(+) cation is the predominant form and that some neutral forms of Ade-N(9)H and Ade-N(7)H tautomers exist in water at pH 3.
本文报道了使用拉曼光谱对腺嘌呤（Ade）在水中的互变异构组成进行实验和理论研究。比较了腺嘌呤在激发波长为 200、218 和 266nm 时的实验共振拉曼光谱与 N(9)H-和 N(7)H-腺嘌呤互变异构体及其阳离子的量子力学计算。还进行了腺嘌呤非共振拉曼光谱（457nm 激发）的理论和实验研究，以供比较。计算结果与实验数据吻合良好。对拉曼光谱进行了解释，并解释了拉曼强度分布的基本规律。基于所进行的分析，揭示了腺嘌呤在水中的互变异构组成。结果表明，Ade-N(9),N(1)H(+)阳离子是主要形式，在 pH 3 时，水中存在一些 Ade-N(9)H 和 Ade-N(7)H 互变异构体的中性形式。
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