| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 505483 | Computers in Biology and Medicine | 2010 | 9 Pages |
Abstract
The oxidation of adenine in phosphate buffer solution is investigated using square-wave voltammetry and in situ UV spectroelectrochemistry. The geometry of adenine and the derivatives optimized at DFTB3LYP-6-31G (d, p)-PCM level is in agreement with the crystal structure, and the imitated UV spectra of adenine and the product at electrode are consistent with the in situ UV spectra. The relationship between the electrochemical property and the molecular structure is also discussed. The experimental and theoretical results show that the adenine oxidation origins from the neutral adenine.
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Authors
Yuan-Zhi Song, Jian-Feng Zhou, Feng-Xia Zhu, Yong Ye, Ji-Min Xie,