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首页> 外文期刊>Biophysical Chemistry: An International Journal Devoted to the Physical Chemistry of Biological Phenomena >Structural features of the adenosine conjugate in means of vibrational spectroscopy and DFT.
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Structural features of the adenosine conjugate in means of vibrational spectroscopy and DFT.

机译：用振动光谱法和DFT分析腺苷共轭物的结构特征。

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摘要

Vibrational spectra of adenosine bearing benzo-15-crown ether moiety [N(6)-4'-(benzo-15-crown-5)-adenosine, AC] have been recorded in solid phase (FT-IR, FT-Raman) and in aqueous solution on the silver colloid surface (SERS). To interpret a very complex vibrational pattern of experimental data, geometrical parameters (molecular structure) as well as harmonic frequencies of the isolated molecule were calculated at the density functional theory level [B3LYP/6-31G(d)]. Assignment of the observed vibrational modes is discussed on the basis of the theoretical results obtained for N(6)-4'-(benzo-15-crown-5)-adenosine as well as its molecular isolated fragments, i.e. adenosine and benzo-15-crown ether. Our analysis of SERS spectrum indicates that adenine and benzo-15-crown ether take tilted orientation while the imino group and ribose adopt almost vertical position in respect to the metal surface. Moreover, calculated atomic charge distribution gives interesting insights into changes of electron density allocation in investigated fragments.
机译：固相记录了带有苯并-15-冠醚部分[N（6）-4'-（苯并-15-冠-5）-腺苷，AC]的腺苷的振动光谱（FT-IR，FT-Raman）并在银胶体表面（SERS）的水溶液中。为了解释实验数据的非常复杂的振动模式，在密度泛函理论水平[B3LYP / 6-31G（d）]上计算了分离出分子的几何参数（分子结构）以及谐波频率。基于对N（6）-4'-（benzo-15-crown-5）-腺苷及其分子分离的片段（即腺苷和benzo-15）获得的理论结果，讨论了观察到的振动模式的分配。 -冠醚。我们对SERS光谱的分析表明，腺嘌呤和苯并15-冠醚呈倾斜取向，而亚氨基和核糖相对于金属表面几乎处于垂直位置。此外，计算出的原子电荷分布为研究片段中电子密度分配的变化提供了有趣的见解。

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