具有轻、重反离子的DNA的低频拉曼谱带强度
Intensities of the Raman bands in the low-frequency spectra of DNA with light and heavy counterions
摘要：
提出了一种计算DNA拉曼光谱中构象振动模强度的方法。它是基于价光理论和描述DNA与抗衡离子构象振动的模型。对Na-和Cs-DNA低频拉曼光谱的计算表明，DNA主链在15 cm-1附近的振动强度最大。在高于40 cm ~（-1）的频率范围内，碱基对中H键伸缩振动模式的强度最大，而磷酸根离子振动模式的强度最小。在Cs-DNA光谱在这个频率范围内的离子磷酸振动模式是突出的。其强度远高于该光谱范围内的Na-DNA模式的强度。Cs-DNA的其他模式具有比Na-DNA低得多的强度。我们的计算与实验数据的比较表明，开发的方法给出了理解的灵敏度的DNA低频拉曼光谱带的中和的双螺旋由轻，重抗衡离子。
英文摘要：
The approach for calculation of the mode intensities of DNA conformational vibrations in the Raman spectra is developed. It is based on the valence-optic theory and the model for description of conformational vibrations of DNA with counterions. The calculations for Na- and Cs-DNA low-frequency Raman spectra show that the vibrations of DNA backbone chains near 15 cm-1 have the greatest intensity. In the spectrum of Na-DNA at frequency range upper than 40 cm-1 the modes of H-bond stretching in base pairs have the greatest intensities, while the modes of ion-phosphate vibrations have the lowest intensity. In Cs-DNA spectra at this frequency range the mode of ion-phosphate vibrations is prominent. Its intensity is much higher than the intensities of Na-DNA modes of this spectra range. Other modes of Cs-DNA have much lower intensities than in the case of Na-DNA. The comparison of our calculations with the experimental data shows that developed approach gives the understanding of the sensitivity of DNA low-frequency Raman bands to the neutralization of the double helix by light and heavy counterions.
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