College of Information Science and Technology, Nanjing Forestry University, Nanjing 210037, China; School of Electronic and Information Engineering, Sanjiang University, Nanjing 210012, China.
School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210023, China.
Spectrochim Acta A Mol Biomol Spectrosc. 2017 May 15;179:255-260. doi: 10.1016/j.saa.2017.02.037. Epub 2017 Feb 21.
Terahertz (THz) spectra of DNA nucleobase crystals were experimentally studied by terahertz time domain spectroscopy (THz-TDS), Fourier transform infrared spectroscopy (FTIR), and computationally studied by the generalized energy-based fragmentation approach under periodic boundary conditions (denoted as PBC-GEBF). We analyzed the vibrational spectra of solid-state DNA nucleobases and assigned the corresponding vibrational modes to the main peaks in the experimental spectra with the PBC-GEBF results. The computational results were verified to be in good accordance with the experimental data. Harmonic vibrational frequency results revealed that all the vibrational modes belong to collective vibrational modes, which involve complicated mixtures of inter- and intramolecular displacements, somewhere in the vicinity of 0.5-9THz.
太赫兹（THz）光谱的 DNA 碱基晶体的实验研究了太赫兹时域光谱（THz-TDS），傅里叶变换红外光谱（FTIR），并通过广义基于能量的碎片方法在周期性边界条件下进行了计算研究（表示为 PBC-GEBF）。我们分析了固态 DNA 碱基的振动光谱，并将相应的振动模式分配给实验光谱中的主要峰，与 PBC-GEBF 的结果一致。计算结果与实验数据吻合较好。谐波振动频率的结果表明，所有的振动模式都属于集体振动模式，它们涉及到分子间和分子内位移的复杂混合，大约在 0.5-9THz 附近。
